3-(4-chlorophenyl)sulfanylbutanoic acid

C10H11ClO2S — CID 4673055

IUPAC3-(4-chlorophenyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyDSCJEDOCSCNYAI-UHFFFAOYSA-N
MW230.72 g/mol
LogP3.30
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanylbutanoic acid

3-(4-chlorophenyl)sulfanylbutanoic acid (PubChem CID 4673055) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanylbutanoic acid
PubChem CID4673055
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name3-(4-chlorophenyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyDSCJEDOCSCNYAI-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanylbutanoic acid?
The IUPAC name of 3-(4-chlorophenyl)sulfanylbutanoic acid (CID 4673055) is 3-(4-chlorophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)sulfanylbutanoic acid is CC(CC(=O)O)Sc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanylbutanoic acid?
The InChIKey is DSCJEDOCSCNYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13).
What are the key properties of 3-(4-chlorophenyl)sulfanylbutanoic acid?
3-(4-chlorophenyl)sulfanylbutanoic acid has a molecular weight of 230.72 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 4673055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).