3-(methylsulfanylmethyl)benzoic acid

C9H10O2S — CID 4962349

IUPAC3-(methylsulfanylmethyl)benzoic acid
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)
InChIKeyOSXILDVPLLSASE-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.25
Rot. Bonds3

About 3-(methylsulfanylmethyl)benzoic acid

3-(methylsulfanylmethyl)benzoic acid (PubChem CID 4962349) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)benzoic acid
PubChem CID4962349
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name3-(methylsulfanylmethyl)benzoic acid
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)
InChIKeyOSXILDVPLLSASE-UHFFFAOYSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)benzoic acid?
The IUPAC name of 3-(methylsulfanylmethyl)benzoic acid (CID 4962349) is 3-(methylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-(methylsulfanylmethyl)benzoic acid?
The canonical SMILES for 3-(methylsulfanylmethyl)benzoic acid is CSCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(methylsulfanylmethyl)benzoic acid?
The InChIKey is OSXILDVPLLSASE-UHFFFAOYSA-N. 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).
What are the key properties of 3-(methylsulfanylmethyl)benzoic acid?
3-(methylsulfanylmethyl)benzoic acid has a molecular weight of 182.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 4962349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).