3- (Benzylthio) propanal

CAT: 0127-OR1101766-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1101766-01Size:100 mg

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CAS Number

16979-50-3

Purity

98%

Smiles

O=CCCSCC1=CC=CC=C1

Chemical Information

3-(Benzylthio)propionaldehyde

CAS Number	16979-50-3
PubChem CID	10654970
IUPAC Name	3-benzylsulfanylpropanal
Molecular Formula	C10H12OS
Molecular Weight	180.27
XLogP	1.8
Topological Polar Surface Area	42.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	12
Formal Charge	0
Complexity	119

SMILES

C1=CC=C(C=C1)CSCCC=O

InChI

InChI=1S/C10H12OS/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-7H,4,8-9H2

InChIKey

IYPFPACFCITDNC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16979-50-3

CID: 10654970

Formula: C10H12OS

MW: 180.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.27
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	180.06088618
Monoisotopic Mass	180.06088618
Topological Polar Surface Area	42.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	119
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

Catalog	Name
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OR1099088-01	3- (benzylthio) -5-bromopyridine
OR30328-01	4- (Benzylthio) -3-nitrobenzaldehyde
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OR360698-01	3- (Benzylthio) phenylboronic acid
OR1072232-01	3- (Tritylthio) propanal
OR1077988	3- (Methylthio) propanal

Catalog	Name
sc-268569	(Benzylthio) acetone
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sc-394271	3- (Methylnitrosamino) propanal
CXB28204-01	3- (Methylsulfonyl) propanal
RG-M052069-01	3- (Methylthio) Propanal
TRC-P760870-500MG	Propanal Dipropyl Acetal
TRC-M325710-100MG	3-(Methylnitrosamino)propanal
AR-I03103-01	3- (Methylnitrosoamino) Propanal
UAA79060-01	3- (Phenylmethoxy) propanal
abx180376	3-(Methoxymethoxy)propanal