2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane

C18H16Cl2O3S2 — CID 139609274

IUPAC2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane
SMILESClc1ccc(C(SOSC(c2ccc(Cl)cc2)C2CO2)C2CO2)cc1
InChIInChI=1S/C18H16Cl2O3S2/c19-13-5-1-11(2-6-13)17(15-9-21-15)24-23-25-18(16-10-22-16)12-3-7-14(20)8-4-12/h1-8,15-18H,9-10H2
InChIKeyHIKJDVHNIROGCD-UHFFFAOYSA-N
MW415.36 g/mol
LogP5.89
Rot. Bonds8

About 2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane

2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane (PubChem CID 139609274) has the molecular formula C18H16Cl2O3S2 and a molecular weight of 415.36 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane
PubChem CID139609274
Molecular FormulaC18H16Cl2O3S2
Molecular Weight415.36 g/mol
Exact Mass413.99
IUPAC Name2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane
SMILESClc1ccc(C(SOSC(c2ccc(Cl)cc2)C2CO2)C2CO2)cc1
InChIInChI=1S/C18H16Cl2O3S2/c19-13-5-1-11(2-6-13)17(15-9-21-15)24-23-25-18(16-10-22-16)12-3-7-14(20)8-4-12/h1-8,15-18H,9-10H2
InChIKeyHIKJDVHNIROGCD-UHFFFAOYSA-N
XLogP5.89
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.36
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', '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-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane?
The IUPAC name of 2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane (CID 139609274) is 2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane.
What is the SMILES notation for 2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane?
The canonical SMILES for 2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane is Clc1ccc(C(SOSC(c2ccc(Cl)cc2)C2CO2)C2CO2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane?
The InChIKey is HIKJDVHNIROGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O3S2/c19-13-5-1-11(2-6-13)17(15-9-21-15)24-23-25-18(16-10-22-16)12-3-7-14(20)8-4-12/h1-8,15-18H,9-10H2.
What are the key properties of 2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane?
2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane has a molecular weight of 415.36 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-[(4-chlorophenyl)-(oxiran-2-yl)methyl]sulfanyloxysulfanylmethyl]oxirane is sourced from PubChem (CID 139609274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).