3- (Methylthio) -2-propoxybenzaldehyde

CAT: 0127-OR1090140-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1090140-01Size:250 mg

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CAS Number

2901098-88-0

MDL Number

MFCD34768586

Purity

97%

Smiles

C1 (cccc (c1OCCC) SC) C=O

Chemical Information

3-(Methylthio)-2-propoxybenzaldehyde

CAS Number	2901098-88-0
PubChem CID	177683204
IUPAC Name	3-methylsulfanyl-2-propoxybenzaldehyde
Molecular Formula	C11H14O2S
Molecular Weight	210.29
XLogP	2.8
Topological Polar Surface Area	51.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	14
Formal Charge	0
Complexity	173

SMILES

CCCOC1=C(C=CC=C1SC)C=O

InChI

InChI=1S/C11H14O2S/c1-3-7-13-11-9(8-12)5-4-6-10(11)14-2/h4-6,8H,3,7H2,1-2H3

InChIKey

SSCCVMXAPBPVQC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2901098-88-0

CID: 177683204

Formula: C11H14O2S

MW: 210.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	210.29
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	210.07145086
Monoisotopic Mass	210.07145086
Topological Polar Surface Area	51.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	173
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
OR1090321-01	3- (Methylthio) -5-propoxybenzaldehyde
PC1018315-01	3-Fluoro-2- (methylthio) -4-propoxybenzaldehyde
OR1090219-01	3-Chloro-2- (methylthio) -4-propoxybenzaldehyde
PC1016422	2-Fluoro-3-propoxybenzaldehyde
OR1032164-01	3-Methyl-2-propoxybenzaldehyde
OR110480-01	3-Propoxybenzaldehyde
OR1095760	3-Methoxy-2-propoxybenzaldehyde
OR1094740-01	3-chloro-2-propoxybenzaldehyde
OR1081538-01	3-Bromo-2-propoxybenzaldehyde
OR912242-01	2-Propoxybenzaldehyde