4-(4-chlorophenyl)sulfanylbutanoic acid

C10H11ClO2S — CID 2307144

IUPAC4-(4-chlorophenyl)sulfanylbutanoic acid
SMILESO=C(O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO2S/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
InChIKeySBRQBQHVYFSULX-UHFFFAOYSA-N
MW230.72 g/mol
LogP3.30
Rot. Bonds5

About 4-(4-chlorophenyl)sulfanylbutanoic acid

4-(4-chlorophenyl)sulfanylbutanoic acid (PubChem CID 2307144) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanylbutanoic acid
PubChem CID2307144
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name4-(4-chlorophenyl)sulfanylbutanoic acid
SMILESO=C(O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO2S/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
InChIKeySBRQBQHVYFSULX-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanylbutanoic acid?
The IUPAC name of 4-(4-chlorophenyl)sulfanylbutanoic acid (CID 2307144) is 4-(4-chlorophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanylbutanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)sulfanylbutanoic acid is O=C(O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanylbutanoic acid?
The InChIKey is SBRQBQHVYFSULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13).
What are the key properties of 4-(4-chlorophenyl)sulfanylbutanoic acid?
4-(4-chlorophenyl)sulfanylbutanoic acid has a molecular weight of 230.72 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 2307144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).