S-[(4-chlorophenyl)methyl] chloromethanethioate

C8H6Cl2OS — CID 57244633

IUPACS-[(4-chlorophenyl)methyl] chloromethanethioate
SMILESO=C(Cl)SCc1ccc(Cl)cc1
InChIInChI=1S/C8H6Cl2OS/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2
InChIKeyNUYHSJYPBCJKTK-UHFFFAOYSA-N
MW221.11 g/mol
LogP3.93
Rot. Bonds2

About S-[(4-chlorophenyl)methyl] chloromethanethioate

S-[(4-chlorophenyl)methyl] chloromethanethioate (PubChem CID 57244633) has the molecular formula C8H6Cl2OS and a molecular weight of 221.11 g/mol. Its IUPAC name is S-[(4-chlorophenyl)methyl] chloromethanethioate.

Molecular Properties

Compound NameS-[(4-chlorophenyl)methyl] chloromethanethioate
PubChem CID57244633
Molecular FormulaC8H6Cl2OS
Molecular Weight221.11 g/mol
Exact Mass219.95
IUPAC NameS-[(4-chlorophenyl)methyl] chloromethanethioate
SMILESO=C(Cl)SCc1ccc(Cl)cc1
InChIInChI=1S/C8H6Cl2OS/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2
InChIKeyNUYHSJYPBCJKTK-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.11
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate
CID 11141226
S-[(4-chlorophenyl)methyl] azepane-1-carbothioate
CID 21482006
(4-chlorophenyl)methyl thiohypochlorite
CID 57103251
[(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium
CID 3761457
S-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate
CID 13472733
(4-chlorophenyl)methylsulfanylcarbamoylazanium chloride
CID 135590435
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-chloroprop-2-enyl)acetamide
CID 115637013
2-(4-chlorophenyl)acetate
CID 5460378
2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid
CID 114790026
3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
CID 114790011
1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one
CID 114790785

Frequently Asked Questions

What is the IUPAC name of S-[(4-chlorophenyl)methyl] chloromethanethioate?
The IUPAC name of S-[(4-chlorophenyl)methyl] chloromethanethioate (CID 57244633) is S-[(4-chlorophenyl)methyl] chloromethanethioate.
What is the SMILES notation for S-[(4-chlorophenyl)methyl] chloromethanethioate?
The canonical SMILES for S-[(4-chlorophenyl)methyl] chloromethanethioate is O=C(Cl)SCc1ccc(Cl)cc1.
What is the InChIKey of S-[(4-chlorophenyl)methyl] chloromethanethioate?
The InChIKey is NUYHSJYPBCJKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2OS/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2.
What are the key properties of S-[(4-chlorophenyl)methyl] chloromethanethioate?
S-[(4-chlorophenyl)methyl] chloromethanethioate has a molecular weight of 221.11 g/mol, XLogP of 3.93, 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] chloromethanethioate is sourced from PubChem (CID 57244633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).