S-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate

C9H6Cl2F2OS — CID 13472733

IUPACS-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate
SMILESO=C(Cl)SCC(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C9H6Cl2F2OS/c10-7-3-1-6(2-4-7)9(12,13)5-15-8(11)14/h1-4H,5H2
InChIKeyBDXSLUXFBYKKBZ-UHFFFAOYSA-N
MW271.12 g/mol
LogP4.52
Rot. Bonds3

About S-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate

S-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate (PubChem CID 13472733) has the molecular formula C9H6Cl2F2OS and a molecular weight of 271.12 g/mol. Its IUPAC name is S-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate.

Molecular Properties

Compound NameS-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate
PubChem CID13472733
Molecular FormulaC9H6Cl2F2OS
Molecular Weight271.12 g/mol
Exact Mass269.95
IUPAC NameS-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate
SMILESO=C(Cl)SCC(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C9H6Cl2F2OS/c10-7-3-1-6(2-4-7)9(12,13)5-15-8(11)14/h1-4H,5H2
InChIKeyBDXSLUXFBYKKBZ-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of S-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate?
The IUPAC name of S-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate (CID 13472733) is S-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate.
What is the SMILES notation for S-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate?
The canonical SMILES for S-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate is O=C(Cl)SCC(F)(F)c1ccc(Cl)cc1.
What is the InChIKey of S-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate?
The InChIKey is BDXSLUXFBYKKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F2OS/c10-7-3-1-6(2-4-7)9(12,13)5-15-8(11)14/h1-4H,5H2.
What are the key properties of S-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate?
S-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate has a molecular weight of 271.12 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-chlorophenyl)-2,2-difluoroethyl] chloromethanethioate is sourced from PubChem (CID 13472733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).