3-(methylsulfanylmethyl)benzoate

C9H9O2S- — CID 7129113

IUPAC3-(methylsulfanylmethyl)benzoate
SMILESCSCc1cccc(C(=O)[O-])c1
InChIInChI=1S/C9H10O2S/c1-12-6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1
InChIKeyOSXILDVPLLSASE-UHFFFAOYSA-M
MW181.24 g/mol
LogP0.91
Rot. Bonds3

About 3-(methylsulfanylmethyl)benzoate

3-(methylsulfanylmethyl)benzoate (PubChem CID 7129113) has the molecular formula C9H9O2S- and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)benzoate
PubChem CID7129113
Molecular FormulaC9H9O2S-
Molecular Weight181.24 g/mol
Exact Mass181.03
IUPAC Name3-(methylsulfanylmethyl)benzoate
SMILESCSCc1cccc(C(=O)[O-])c1
InChIInChI=1S/C9H10O2S/c1-12-6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1
InChIKeyOSXILDVPLLSASE-UHFFFAOYSA-M
XLogP0.91
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-3-(methylsulfanylmethyl)benzamide
CID 60667675
3-(methylsulfanylmethyl)-N-phenylmethoxybenzamide
CID 30796114
N-methoxy-N-methyl-3-(methylsulfanylmethyl)benzamide
CID 60717294
sodium 3-(bromomethyl)benzoate
CID 102001976
3-(chloromethyl)benzoate chloride
CID 22464899
lithium 3-butylbenzoate
CID 101299949
N-(3-chlorophenyl)-3-(methylsulfanylmethyl)benzamide
CID 8777105
azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone
CID 60667458
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 6986410
3-octylbenzoate
CID 140615261
sodium 3-pentylbenzoate
CID 169082106
3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide
CID 60667719

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)benzoate?
The IUPAC name of 3-(methylsulfanylmethyl)benzoate (CID 7129113) is 3-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for 3-(methylsulfanylmethyl)benzoate?
The canonical SMILES for 3-(methylsulfanylmethyl)benzoate is CSCc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-(methylsulfanylmethyl)benzoate?
The InChIKey is OSXILDVPLLSASE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O2S/c1-12-6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1.
What are the key properties of 3-(methylsulfanylmethyl)benzoate?
3-(methylsulfanylmethyl)benzoate has a molecular weight of 181.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 7129113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).