(4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone

C18H16Cl2OS2 — CID 57253990

IUPAC(4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone
SMILESO=C(c1ccc(Cl)cc1)C1(SCC(S)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H16Cl2OS2/c19-14-5-1-12(2-6-14)16(22)11-23-18(9-10-18)17(21)13-3-7-15(20)8-4-13/h1-8,16,22H,9-11H2
InChIKeyYYGCWAXOZRBFCT-UHFFFAOYSA-N
MW383.37 g/mol
LogP6.11
Rot. Bonds6

About (4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone

(4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone (PubChem CID 57253990) has the molecular formula C18H16Cl2OS2 and a molecular weight of 383.37 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone
PubChem CID57253990
Molecular FormulaC18H16Cl2OS2
Molecular Weight383.37 g/mol
Exact Mass382.00
IUPAC Name(4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone
SMILESO=C(c1ccc(Cl)cc1)C1(SCC(S)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H16Cl2OS2/c19-14-5-1-12(2-6-14)16(22)11-23-18(9-10-18)17(21)13-3-7-15(20)8-4-13/h1-8,16,22H,9-11H2
InChIKeyYYGCWAXOZRBFCT-UHFFFAOYSA-N
XLogP6.11
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone?
The IUPAC name of (4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone (CID 57253990) is (4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone is O=C(c1ccc(Cl)cc1)C1(SCC(S)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone?
The InChIKey is YYGCWAXOZRBFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2OS2/c19-14-5-1-12(2-6-14)16(22)11-23-18(9-10-18)17(21)13-3-7-15(20)8-4-13/h1-8,16,22H,9-11H2.
What are the key properties of (4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone?
(4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone has a molecular weight of 383.37 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-[2-(4-chlorophenyl)-2-sulfanylethyl]sulfanylcyclopropyl]methanone is sourced from PubChem (CID 57253990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).