4-chloro-3-[2-(disulfanyl)propyl]benzoic acid

C10H11ClO2S2 — CID 20976525

IUPAC4-chloro-3-[2-(disulfanyl)propyl]benzoic acid
SMILESCC(Cc1cc(C(=O)O)ccc1Cl)SS
InChIInChI=1S/C10H11ClO2S2/c1-6(15-14)4-8-5-7(10(12)13)2-3-9(8)11/h2-3,5-6,14H,4H2,1H3,(H,12,13)
InChIKeyLHBBWTCPVKKBCG-UHFFFAOYSA-N
MW262.78 g/mol
LogP3.55
Rot. Bonds4

About 4-chloro-3-[2-(disulfanyl)propyl]benzoic acid

4-chloro-3-[2-(disulfanyl)propyl]benzoic acid (PubChem CID 20976525) has the molecular formula C10H11ClO2S2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 4-chloro-3-[2-(disulfanyl)propyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-(disulfanyl)propyl]benzoic acid
PubChem CID20976525
Molecular FormulaC10H11ClO2S2
Molecular Weight262.78 g/mol
Exact Mass261.99
IUPAC Name4-chloro-3-[2-(disulfanyl)propyl]benzoic acid
SMILESCC(Cc1cc(C(=O)O)ccc1Cl)SS
InChIInChI=1S/C10H11ClO2S2/c1-6(15-14)4-8-5-7(10(12)13)2-3-9(8)11/h2-3,5-6,14H,4H2,1H3,(H,12,13)
InChIKeyLHBBWTCPVKKBCG-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid
CID 20976466
4-chloro-3-ethylbenzoic acid
CID 21412279
4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid
CID 138057941
4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 146093085
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 66104139
4-chloro-3-(2-hydroxypropylamino)benzoic acid
CID 82539769
3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid
CID 103290020
4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid
CID 163975260
2-bromo-1-(4-chloro-3-ethylphenyl)propan-1-one
CID 131030285
3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760836
4-chloro-3-(4-propan-2-ylphenyl)benzoic acid
CID 82124138

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(disulfanyl)propyl]benzoic acid?
The IUPAC name of 4-chloro-3-[2-(disulfanyl)propyl]benzoic acid (CID 20976525) is 4-chloro-3-[2-(disulfanyl)propyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[2-(disulfanyl)propyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[2-(disulfanyl)propyl]benzoic acid is CC(Cc1cc(C(=O)O)ccc1Cl)SS.
What is the InChIKey of 4-chloro-3-[2-(disulfanyl)propyl]benzoic acid?
The InChIKey is LHBBWTCPVKKBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S2/c1-6(15-14)4-8-5-7(10(12)13)2-3-9(8)11/h2-3,5-6,14H,4H2,1H3,(H,12,13).
What are the key properties of 4-chloro-3-[2-(disulfanyl)propyl]benzoic acid?
4-chloro-3-[2-(disulfanyl)propyl]benzoic acid has a molecular weight of 262.78 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(disulfanyl)propyl]benzoic acid is sourced from PubChem (CID 20976525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).