4- (Methylthio) benzaldehyde

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CAS Number

3446-89-7

Synonyms

4-Formylthioanisole, 4- (Methylmercapto) benzaldehyde

MDL Number

MFCD00006948

Purity

98%

Smiles

CSc1ccc(C=O)cc1

Chemical Information

4-(Methylthio)benzaldehyde

CAS Number	3446-89-7
PubChem CID	76985
IUPAC Name	4-methylsulfanylbenzaldehyde
Molecular Formula	C8H8OS
Molecular Weight	152.22
XLogP	2
Topological Polar Surface Area	42.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	10
Formal Charge	0
Complexity	106

SMILES

CSC1=CC=C(C=C1)C=O

InChI

InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3

InChIKey

QRVYABWJVXXOTN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3446-89-7

CID: 76985

Formula: C8H8OS

MW: 152.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	152.22
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	152.02958605
Monoisotopic Mass	152.02958605
Topological Polar Surface Area	42.4 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	106
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
OR1098763	4-Bromo-2- (methylthio) benzaldehyde
PC1013662-01	4-Fluoro-2- (methylthio) benzaldehyde
PC1010921-01	2- (Methylthio) -4- (trifluoromethoxy) benzaldehyde
OR1082075-01	4-iodo-3- (methylthio) benzaldehyde
OR1082142	4-Chloro-3- (methylthio) benzaldehyde
OR1088680	4-Methyl-2- (methylthio) benzaldehyde
PC1010193	4-Fluoro-3- (methylthio) benzaldehyde
OR1098051	4-methyl-3- (methylthio) benzaldehyde
OR1093812	4-Methoxy-3- (methylthio) benzaldehyde
PC1015239-01	3- (Methylthio) -4- (trifluoromethoxy) benzaldehyde

Catalog	Name
284901-01	2- (Methylthio) benzaldehyde
sc-473460	3- (Methylthio) benzaldehyde
sc-232288	4- (Methylthio) benzaldehyde
TRC-M330660-50G	4-(Methylthio)benzaldehyde
FM36588	4-Methylthio benzaldehyde
PBC08481-01	2-Fluoro-4- (methylthio) benzaldehyde
NBA12581-01	3-Chloro-4- (methylthio) benzaldehyde
231451-01	3- (Methylthio) benzaldehyde ≥95% (NMR)
JH918924	2,6-Dichloro-4- (methylthio) benzaldehyde
sc-357027	5-Bromo-2-[4- (methylthio) phenoxy]benzaldehyde