3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione

C17H11ClO2S2 — CID 118406601

IUPAC3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione
SMILESCc1ccc(Sc2c(Sc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C17H11ClO2S2/c1-10-2-6-12(7-3-10)21-16-14(19)15(20)17(16)22-13-8-4-11(18)5-9-13/h2-9H,1H3
InChIKeyCVOHVILBOPYCJB-UHFFFAOYSA-N
MW346.86 g/mol
LogP4.55
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione

3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione (PubChem CID 118406601) has the molecular formula C17H11ClO2S2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione
PubChem CID118406601
Molecular FormulaC17H11ClO2S2
Molecular Weight346.86 g/mol
Exact Mass345.99
IUPAC Name3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione
SMILESCc1ccc(Sc2c(Sc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C17H11ClO2S2/c1-10-2-6-12(7-3-10)21-16-14(19)15(20)17(16)22-13-8-4-11(18)5-9-13/h2-9H,1H3
InChIKeyCVOHVILBOPYCJB-UHFFFAOYSA-N
XLogP4.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione (CID 118406601) is 3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione is Cc1ccc(Sc2c(Sc3ccc(Cl)cc3)c(=O)c2=O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione?
The InChIKey is CVOHVILBOPYCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO2S2/c1-10-2-6-12(7-3-10)21-16-14(19)15(20)17(16)22-13-8-4-11(18)5-9-13/h2-9H,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione?
3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione has a molecular weight of 346.86 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 118406601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).