2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid

C11H13ClO2S — CID 114994454

IUPAC2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid
SMILESCCC(C)(Sc1ccccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClO2S/c1-3-11(2,10(13)14)15-9-7-5-4-6-8(9)12/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyIVVIAARWUUEPKD-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.69
Rot. Bonds4

About 2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid

2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid (PubChem CID 114994454) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid
PubChem CID114994454
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid
SMILESCCC(C)(Sc1ccccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClO2S/c1-3-11(2,10(13)14)15-9-7-5-4-6-8(9)12/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyIVVIAARWUUEPKD-UHFFFAOYSA-N
XLogP3.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid (CID 114994454) is 2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid is CCC(C)(Sc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid?
The InChIKey is IVVIAARWUUEPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-3-11(2,10(13)14)15-9-7-5-4-6-8(9)12/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid?
2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid has a molecular weight of 244.74 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid is sourced from PubChem (CID 114994454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).