2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid

C10H11ClO2S — CID 28530

IUPAC2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C10H11ClO2S/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
InChIKeyGUOJPBXXOMDAGO-UHFFFAOYSA-N
MW230.72 g/mol
LogP3.30
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid

2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid (PubChem CID 28530) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid
PubChem CID28530
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C10H11ClO2S/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
InChIKeyGUOJPBXXOMDAGO-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid (CID 28530) is 2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid is CC(C)(Sc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is GUOJPBXXOMDAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid?
2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 230.72 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 28530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).