3- (Methylthio) propyl acetate

CAT: 0931-T203824Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T203824Size:100 mg

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CAS Number

16630-55-0

Target

Others

Related Pathways

Others

Purity

0.9956

Bioactivity

3- (Methylthio) propyl acetate is an organic ester commonly used in flavor preparation, organic synthesis and biochemical experiments.

Smiles

O=C(OCCCSC)C

Molecular Formula

C6H12O2S

Molecular Weight

148.22

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

3-(Methylthio)propyl acetate

3-methylthiopropyl acetate is an acetate ester obtained by the formal condensation of the hydroxy group of 3-(methylsulfanyl)propan-1-ol with acetic acid. It has a role as a metabolite. It is an acetate ester and a methyl sulfide. It is functionally related to a 3-methylthiopropanol.

CAS Number	16630-55-0
PubChem CID	85519
IUPAC Name	3-methylsulfanylpropyl acetate
Molecular Formula	C6H12O2S
Molecular Weight	148.23
XLogP	1.1
Topological Polar Surface Area	51.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	9
Formal Charge	0
Complexity	83

SMILES

CC(=O)OCCCSC

InChI

InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3

InChIKey

LPZQTNIAYMRVMF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16630-55-0

CID: 85519

Formula: C6H12O2S

MW: 148.23

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	148.23
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	148.05580079
Monoisotopic Mass	148.05580079
Topological Polar Surface Area	51.6 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	83.1
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
TYD-00773-01	1-Methoxy-2-propyl acetate
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T33987-01	Phenol, m- (1,2-dimethyl-3-propyl-3-pyrrolidinyl) -, acetate
T33993-01	Phenol, m- (1,5-dimethyl-3-propyl-3-pyrrolidinyl) -, acetate
T34010-01	Phenol, m- (2-ethyl-1-methyl-3-propyl-3-pyrrolidinyl) -, acetate
T34157-01	Propyl 3-hydroxycarbanilate
T5285-01	3- (Methylthio) propionic acid
TXB-00608-01	3- (Methylthio) acryloyl-CoA
TN9672-01	Methyl 3- (methylthio) propionate
TXB-00754-01	3- (Methylthio) propanoyl-CoA

Alternative Products

Catalog	Name
OR925951-01	3- (Methylthio) propyl acetate
S-3204	Propyl acetate
OR922368-01	Ethyl (methylthio) acetate
454594-01	Methyl (Methylthio) acetate
OR322071-01	3- (Methylthio) propyl isothiocyanate
sc-253013	Methyl (methylthio) acetate
OR1058186-01	3- (Methylthio) propyl butyrate
OR90507	3- (methylthio) propyl (methanesulfonate)
OR5312	N-Propyl acetate
275539-01	Ethyl 2- (methylthio) acetate

3- (Methylthio) propyl acetate

Chemical Information

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