S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate

C9H6Cl4OS — CID 11141226

IUPACS-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate
SMILESO=C(SCc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H6Cl4OS/c10-7-3-1-6(2-4-7)5-15-8(14)9(11,12)13/h1-4H,5H2
InChIKeyHNYCZRNUMWKVFK-UHFFFAOYSA-N
MW304.03 g/mol
LogP4.47
Rot. Bonds2

About S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate

S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate (PubChem CID 11141226) has the molecular formula C9H6Cl4OS and a molecular weight of 304.03 g/mol. Its IUPAC name is S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate.

Molecular Properties

Compound NameS-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate
PubChem CID11141226
Molecular FormulaC9H6Cl4OS
Molecular Weight304.03 g/mol
Exact Mass301.89
IUPAC NameS-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate
SMILESO=C(SCc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H6Cl4OS/c10-7-3-1-6(2-4-7)5-15-8(14)9(11,12)13/h1-4H,5H2
InChIKeyHNYCZRNUMWKVFK-UHFFFAOYSA-N
XLogP4.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.03
LogP ≤ 54.47
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-chlorophenyl)methyl] 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-chlorophenyl)methyl] chloromethanethioate
CID 57244633
S-[(4-chlorophenyl)methyl] azepane-1-carbothioate
CID 21482006
[(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium
CID 3761457
(4-chlorophenyl)methyl thiohypochlorite
CID 57103251
3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
CID 114790011
2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid
CID 122378563
(4-chlorophenyl)methylsulfanylcarbamoylazanium chloride
CID 135590435
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 68946157
4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid
CID 114790147
1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 68542473
2-(4-chlorophenyl)acetate
CID 5460378

Frequently Asked Questions

What is the IUPAC name of S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate?
The IUPAC name of S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate (CID 11141226) is S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate.
What is the SMILES notation for S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate?
The canonical SMILES for S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate is O=C(SCc1ccc(Cl)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate?
The InChIKey is HNYCZRNUMWKVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl4OS/c10-7-3-1-6(2-4-7)5-15-8(14)9(11,12)13/h1-4H,5H2.
What are the key properties of S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate?
S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate has a molecular weight of 304.03 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate is sourced from PubChem (CID 11141226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).