3,4-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione

C16H6Cl4O2S2 — CID 2824407

IUPAC3,4-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Sc2c(Cl)cccc2Cl)c(Sc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C16H6Cl4O2S2/c17-7-3-1-4-8(18)13(7)23-15-11(21)12(22)16(15)24-14-9(19)5-2-6-10(14)20/h1-6H
InChIKeyYIQYCDDQSANLOS-UHFFFAOYSA-N
MW436.17 g/mol
LogP6.20
Rot. Bonds4

About 3,4-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione

3,4-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione (PubChem CID 2824407) has the molecular formula C16H6Cl4O2S2 and a molecular weight of 436.17 g/mol. Its IUPAC name is 3,4-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione
PubChem CID2824407
Molecular FormulaC16H6Cl4O2S2
Molecular Weight436.17 g/mol
Exact Mass433.86
IUPAC Name3,4-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Sc2c(Cl)cccc2Cl)c(Sc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C16H6Cl4O2S2/c17-7-3-1-4-8(18)13(7)23-15-11(21)12(22)16(15)24-14-9(19)5-2-6-10(14)20/h1-6H
InChIKeyYIQYCDDQSANLOS-UHFFFAOYSA-N
XLogP6.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.17
LogP ≤ 56.20
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-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione (CID 2824407) is 3,4-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione is O=c1c(Sc2c(Cl)cccc2Cl)c(Sc2c(Cl)cccc2Cl)c1=O.
What is the InChIKey of 3,4-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione?
The InChIKey is YIQYCDDQSANLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Cl4O2S2/c17-7-3-1-4-8(18)13(7)23-15-11(21)12(22)16(15)24-14-9(19)5-2-6-10(14)20/h1-6H.
What are the key properties of 3,4-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione?
3,4-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione has a molecular weight of 436.17 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 2824407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).