2-(4-chlorophenyl)-3-methylbutanethioic S-acid

C11H13ClOS — CID 12774585

IUPAC2-(4-chlorophenyl)-3-methylbutanethioic S-acid
SMILESCC(C)C(C(=O)S)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClOS/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)
InChIKeyAJYIDBJRCLVDAP-UHFFFAOYSA-N
MW228.74 g/mol
LogP3.54
Rot. Bonds3

About 2-(4-chlorophenyl)-3-methylbutanethioic S-acid

2-(4-chlorophenyl)-3-methylbutanethioic S-acid (PubChem CID 12774585) has the molecular formula C11H13ClOS and a molecular weight of 228.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-methylbutanethioic S-acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-methylbutanethioic S-acid
PubChem CID12774585
Molecular FormulaC11H13ClOS
Molecular Weight228.74 g/mol
Exact Mass228.04
IUPAC Name2-(4-chlorophenyl)-3-methylbutanethioic S-acid
SMILESCC(C)C(C(=O)S)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClOS/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)
InChIKeyAJYIDBJRCLVDAP-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-3-methylbutanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
lithium 2-(4-chlorophenyl)-3-methylbutanoate
CID 139900387
2-(4-chlorophenyl)-N,N,3-trimethylbutanamide
CID 60653268
(2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 30764658
1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene
CID 158152787
2-(4-chlorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-3-methylbutanamide
CID 79030912
2-(4-chlorophenyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide
CID 60653667
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid
CID 62627629
(2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
CID 107834611
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 61261712
(2R)-2-(4-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945468
2-(4-chlorophenyl)-N-cyclopentyl-3-methylbutanamide
CID 60631278

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-methylbutanethioic S-acid?
The IUPAC name of 2-(4-chlorophenyl)-3-methylbutanethioic S-acid (CID 12774585) is 2-(4-chlorophenyl)-3-methylbutanethioic S-acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-methylbutanethioic S-acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-methylbutanethioic S-acid is CC(C)C(C(=O)S)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-methylbutanethioic S-acid?
The InChIKey is AJYIDBJRCLVDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14).
What are the key properties of 2-(4-chlorophenyl)-3-methylbutanethioic S-acid?
2-(4-chlorophenyl)-3-methylbutanethioic S-acid has a molecular weight of 228.74 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-methylbutanethioic S-acid is sourced from PubChem (CID 12774585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).