2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane

C10H10Cl2OS — CID 13295544

IUPAC2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane
SMILESClCC1(CSc2ccc(Cl)cc2)CO1
InChIInChI=1S/C10H10Cl2OS/c11-5-10(6-13-10)7-14-9-3-1-8(12)2-4-9/h1-4H,5-7H2
InChIKeyLJVGHYVQNBMYLY-UHFFFAOYSA-N
MW249.16 g/mol
LogP3.44
Rot. Bonds4

About 2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane

2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane (PubChem CID 13295544) has the molecular formula C10H10Cl2OS and a molecular weight of 249.16 g/mol. Its IUPAC name is 2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane.

Molecular Properties

Compound Name2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane
PubChem CID13295544
Molecular FormulaC10H10Cl2OS
Molecular Weight249.16 g/mol
Exact Mass247.98
IUPAC Name2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane
SMILESClCC1(CSc2ccc(Cl)cc2)CO1
InChIInChI=1S/C10H10Cl2OS/c11-5-10(6-13-10)7-14-9-3-1-8(12)2-4-9/h1-4H,5-7H2
InChIKeyLJVGHYVQNBMYLY-UHFFFAOYSA-N
XLogP3.44
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane?
The IUPAC name of 2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane (CID 13295544) is 2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane.
What is the SMILES notation for 2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane?
The canonical SMILES for 2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane is ClCC1(CSc2ccc(Cl)cc2)CO1.
What is the InChIKey of 2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane?
The InChIKey is LJVGHYVQNBMYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2OS/c11-5-10(6-13-10)7-14-9-3-1-8(12)2-4-9/h1-4H,5-7H2.
What are the key properties of 2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane?
2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane has a molecular weight of 249.16 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]oxirane is sourced from PubChem (CID 13295544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).