3-(sulfanylmethyl)benzoic acid

C8H8O2S — CID 11321189

IUPAC3-(sulfanylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS)c1
InChIInChI=1S/C8H8O2S/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,11H,5H2,(H,9,10)
InChIKeyASCWVQXSKGOWHV-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.81
Rot. Bonds2

About 3-(sulfanylmethyl)benzoic acid

3-(sulfanylmethyl)benzoic acid (PubChem CID 11321189) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is 3-(sulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(sulfanylmethyl)benzoic acid
PubChem CID11321189
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name3-(sulfanylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS)c1
InChIInChI=1S/C8H8O2S/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,11H,5H2,(H,9,10)
InChIKeyASCWVQXSKGOWHV-UHFFFAOYSA-N
XLogP1.81
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(sulfanylmethyl)benzoic acid?
The IUPAC name of 3-(sulfanylmethyl)benzoic acid (CID 11321189) is 3-(sulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-(sulfanylmethyl)benzoic acid?
The canonical SMILES for 3-(sulfanylmethyl)benzoic acid is O=C(O)c1cccc(CS)c1.
What is the InChIKey of 3-(sulfanylmethyl)benzoic acid?
The InChIKey is ASCWVQXSKGOWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,11H,5H2,(H,9,10).
What are the key properties of 3-(sulfanylmethyl)benzoic acid?
3-(sulfanylmethyl)benzoic acid has a molecular weight of 168.22 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(sulfanylmethyl)benzoic acid is sourced from PubChem (CID 11321189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).