3,4-bis(benzylsulfanyl)cyclobut-3-ene-1,2-dione

C18H14O2S2 — CID 134977274

IUPAC3,4-bis(benzylsulfanyl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(SCc2ccccc2)c(SCc2ccccc2)c1=O
InChIInChI=1S/C18H14O2S2/c19-15-16(20)18(22-12-14-9-5-2-6-10-14)17(15)21-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyNXASECFPEMNQPX-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.87
Rot. Bonds6

About 3,4-bis(benzylsulfanyl)cyclobut-3-ene-1,2-dione

3,4-bis(benzylsulfanyl)cyclobut-3-ene-1,2-dione (PubChem CID 134977274) has the molecular formula C18H14O2S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3,4-bis(benzylsulfanyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(benzylsulfanyl)cyclobut-3-ene-1,2-dione
PubChem CID134977274
Molecular FormulaC18H14O2S2
Molecular Weight326.44 g/mol
Exact Mass326.04
IUPAC Name3,4-bis(benzylsulfanyl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(SCc2ccccc2)c(SCc2ccccc2)c1=O
InChIInChI=1S/C18H14O2S2/c19-15-16(20)18(22-12-14-9-5-2-6-10-14)17(15)21-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyNXASECFPEMNQPX-UHFFFAOYSA-N
XLogP3.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.87
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(benzylsulfanyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(benzylsulfanyl)cyclobut-3-ene-1,2-dione (CID 134977274) is 3,4-bis(benzylsulfanyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(benzylsulfanyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(benzylsulfanyl)cyclobut-3-ene-1,2-dione is O=c1c(SCc2ccccc2)c(SCc2ccccc2)c1=O.
What is the InChIKey of 3,4-bis(benzylsulfanyl)cyclobut-3-ene-1,2-dione?
The InChIKey is NXASECFPEMNQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S2/c19-15-16(20)18(22-12-14-9-5-2-6-10-14)17(15)21-11-13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of 3,4-bis(benzylsulfanyl)cyclobut-3-ene-1,2-dione?
3,4-bis(benzylsulfanyl)cyclobut-3-ene-1,2-dione has a molecular weight of 326.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(benzylsulfanyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134977274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).