COC(=O)C1=CC=C(C=C1)S
CAS: 6302-65-4
Name: methyl 4-sulfanylbenzoate
SMILES: COC(=O)C1=CC=C(C=C1)S

Molecular Processing

Molecular formula
C8H8O2S
Molecular weight
168.22
Exact mass
168.0245
XLogP
1.76
TPSA
26.3
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
11
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.125
Molar refractivity
45.03

Supplementary Information

InChIKey: BTZOMWXSWVOOHG-UHFFFAOYSA-N
Synonyme
methyl 4-sulfanylbenzoateDTXSID80285272RefChem:816581DTXCID00236423838-893-16302-65-4METHYL 4-MERCAPTOBENZOATEMethyl4-mercaptobenzoate4-mercapto-benzoic acid methyl esterMFCD018634234-Mercaptobenzoic acid methyl esterp-(Carbomethoxy)benzenethiol4-(Carbomethoxy)thiophenolBenzoic acid, 4-mercapto-, methyl esterNSC41242methyl-4-mercaptobenzoateSCHEMBL197525SCHEMBL2455258CHEMBL4563829BTZOMWXSWVOOHG-UHFFFAOYSA-NNSC-41242XH1243AKOS015995176CL-0794FM25442SY123506CS-0037057ST45243845EN300-28641W12575
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