S-(4-methylphenyl) 2,2,2-trichloroethanethioate

C9H7Cl3OS — CID 14947453

IUPACS-(4-methylphenyl) 2,2,2-trichloroethanethioate
SMILESCc1ccc(SC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C9H7Cl3OS/c1-6-2-4-7(5-3-6)14-8(13)9(10,11)12/h2-5H,1H3
InChIKeyWEVNMKWJGNZHPM-UHFFFAOYSA-N
MW269.58 g/mol
LogP3.98
Rot. Bonds1

About S-(4-methylphenyl) 2,2,2-trichloroethanethioate

S-(4-methylphenyl) 2,2,2-trichloroethanethioate (PubChem CID 14947453) has the molecular formula C9H7Cl3OS and a molecular weight of 269.58 g/mol. Its IUPAC name is S-(4-methylphenyl) 2,2,2-trichloroethanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2,2,2-trichloroethanethioate
PubChem CID14947453
Molecular FormulaC9H7Cl3OS
Molecular Weight269.58 g/mol
Exact Mass267.93
IUPAC NameS-(4-methylphenyl) 2,2,2-trichloroethanethioate
SMILESCc1ccc(SC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C9H7Cl3OS/c1-6-2-4-7(5-3-6)14-8(13)9(10,11)12/h2-5H,1H3
InChIKeyWEVNMKWJGNZHPM-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-(4-methylphenyl) 2,2,2-trichloroethanethioate 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

S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate
CID 44786771
S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate
CID 134876108
S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate
CID 102467151
1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol
CID 76564021
2-(4-methylphenyl)sulfanylprop-2-enamide
CID 70098228
S-(4-methylphenyl) 2-methylidenepentanethioate
CID 101096443
4-[(4-methylphenyl)disulfanyl]benzoic acid
CID 137384713
4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one
CID 3570696
2-(4-methylphenyl)sulfanylprop-2-enal
CID 15627206
carbonic acid;1,4-xylene
CID 89415214
1,1,1,2,2,2-hexachloroethane;1,4-xylene
CID 174736930
2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide
CID 45126736

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2,2,2-trichloroethanethioate?
The IUPAC name of S-(4-methylphenyl) 2,2,2-trichloroethanethioate (CID 14947453) is S-(4-methylphenyl) 2,2,2-trichloroethanethioate.
What is the SMILES notation for S-(4-methylphenyl) 2,2,2-trichloroethanethioate?
The canonical SMILES for S-(4-methylphenyl) 2,2,2-trichloroethanethioate is Cc1ccc(SC(=O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of S-(4-methylphenyl) 2,2,2-trichloroethanethioate?
The InChIKey is WEVNMKWJGNZHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3OS/c1-6-2-4-7(5-3-6)14-8(13)9(10,11)12/h2-5H,1H3.
What are the key properties of S-(4-methylphenyl) 2,2,2-trichloroethanethioate?
S-(4-methylphenyl) 2,2,2-trichloroethanethioate has a molecular weight of 269.58 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2,2,2-trichloroethanethioate is sourced from PubChem (CID 14947453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).