3-[(2-methylphenyl)disulfanyl]benzoic acid

C14H12O2S2 — CID 170023229

IUPAC3-[(2-methylphenyl)disulfanyl]benzoic acid
SMILESCc1ccccc1SSc1cccc(C(=O)O)c1
InChIInChI=1S/C14H12O2S2/c1-10-5-2-3-8-13(10)18-17-12-7-4-6-11(9-12)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyWPCNWLQIWAVSNC-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.49
Rot. Bonds4

About 3-[(2-methylphenyl)disulfanyl]benzoic acid

3-[(2-methylphenyl)disulfanyl]benzoic acid (PubChem CID 170023229) has the molecular formula C14H12O2S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[(2-methylphenyl)disulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)disulfanyl]benzoic acid
PubChem CID170023229
Molecular FormulaC14H12O2S2
Molecular Weight276.38 g/mol
Exact Mass276.03
IUPAC Name3-[(2-methylphenyl)disulfanyl]benzoic acid
SMILESCc1ccccc1SSc1cccc(C(=O)O)c1
InChIInChI=1S/C14H12O2S2/c1-10-5-2-3-8-13(10)18-17-12-7-4-6-11(9-12)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyWPCNWLQIWAVSNC-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)disulfanyl]benzoic acid?
The IUPAC name of 3-[(2-methylphenyl)disulfanyl]benzoic acid (CID 170023229) is 3-[(2-methylphenyl)disulfanyl]benzoic acid.
What is the SMILES notation for 3-[(2-methylphenyl)disulfanyl]benzoic acid?
The canonical SMILES for 3-[(2-methylphenyl)disulfanyl]benzoic acid is Cc1ccccc1SSc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methylphenyl)disulfanyl]benzoic acid?
The InChIKey is WPCNWLQIWAVSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S2/c1-10-5-2-3-8-13(10)18-17-12-7-4-6-11(9-12)14(15)16/h2-9H,1H3,(H,15,16).
What are the key properties of 3-[(2-methylphenyl)disulfanyl]benzoic acid?
3-[(2-methylphenyl)disulfanyl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)disulfanyl]benzoic acid is sourced from PubChem (CID 170023229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).