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

C16H8Cl2O2S2 — CID 606826

IUPAC3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Sc2ccc(Cl)cc2)c(Sc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C16H8Cl2O2S2/c17-9-1-5-11(6-2-9)21-15-13(19)14(20)16(15)22-12-7-3-10(18)4-8-12/h1-8H
InChIKeyCBYDNRHWOADJBN-UHFFFAOYSA-N
MW367.28 g/mol
LogP4.89
Rot. Bonds4

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

3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione (PubChem CID 606826) has the molecular formula C16H8Cl2O2S2 and a molecular weight of 367.28 g/mol. Its IUPAC name is 3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione
PubChem CID606826
Molecular FormulaC16H8Cl2O2S2
Molecular Weight367.28 g/mol
Exact Mass365.93
IUPAC Name3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Sc2ccc(Cl)cc2)c(Sc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C16H8Cl2O2S2/c17-9-1-5-11(6-2-9)21-15-13(19)14(20)16(15)22-12-7-3-10(18)4-8-12/h1-8H
InChIKeyCBYDNRHWOADJBN-UHFFFAOYSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Propanone, 1,3-bis((4-chlorophenyl)thio)-
CID 3044751
2-[(4-Chlorophenyl)thio]cyclohexanone
CID 224200
2,5-Dichloro-3,6-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
CID 70697387
1,3-Bis[(4-chlorophenyl)sulfonyl]propan-2-one
CID 85853534
3,4-Bis(phenylsulfanyl)cyclobut-3-ene-1,2-dione
CID 2824406
2-Butanone, 4-[(4-chlorophenyl)thio]-
CID 11229645
Cyclohexanone, 3-[(4-chlorophenyl)thio]-
CID 11311023
3,4-Bis[(2,6-dichlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione
CID 2824407
3-(4-Chlorophenyl)sulfanyl-3-fluorobutan-2-one
CID 59098501
3-[Bis(4-chlorophenyl)-methyl-lambda4-sulfanyl]-1,1,1-trifluoropropan-2-one
CID 69655112
1-[Bis-(4-chloro-phenyl)-methylsulfanyl]-4,4,4-trifluoro-butan-2-one
CID 69655322
3-[Bis-(4-chloro-phenyl)-methylsulfanyl]-1-fluoro-propan-2-one
CID 86599997

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione (CID 606826) is 3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione is O=c1c(Sc2ccc(Cl)cc2)c(Sc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione?
The InChIKey is CBYDNRHWOADJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2O2S2/c17-9-1-5-11(6-2-9)21-15-13(19)14(20)16(15)22-12-7-3-10(18)4-8-12/h1-8H.
What are the key properties of 3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione?
3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione has a molecular weight of 367.28 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 606826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).