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

C16H10O2S2 — CID 2824406

IUPAC3,4-bis(phenylsulfanyl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Sc2ccccc2)c(Sc2ccccc2)c1=O
InChIInChI=1S/C16H10O2S2/c17-13-14(18)16(20-12-9-5-2-6-10-12)15(13)19-11-7-3-1-4-8-11/h1-10H
InChIKeyVHGAOFFFULFTHA-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.59
Rot. Bonds4

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

3,4-bis(phenylsulfanyl)cyclobut-3-ene-1,2-dione (PubChem CID 2824406) has the molecular formula C16H10O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3,4-bis(phenylsulfanyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(phenylsulfanyl)cyclobut-3-ene-1,2-dione
PubChem CID2824406
Molecular FormulaC16H10O2S2
Molecular Weight298.39 g/mol
Exact Mass298.01
IUPAC Name3,4-bis(phenylsulfanyl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Sc2ccccc2)c(Sc2ccccc2)c1=O
InChIInChI=1S/C16H10O2S2/c17-13-14(18)16(20-12-9-5-2-6-10-12)15(13)19-11-7-3-1-4-8-11/h1-10H
InChIKeyVHGAOFFFULFTHA-UHFFFAOYSA-N
XLogP3.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.59
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(phenylsulfanyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(phenylsulfanyl)cyclobut-3-ene-1,2-dione (CID 2824406) is 3,4-bis(phenylsulfanyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(phenylsulfanyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(phenylsulfanyl)cyclobut-3-ene-1,2-dione is O=c1c(Sc2ccccc2)c(Sc2ccccc2)c1=O.
What is the InChIKey of 3,4-bis(phenylsulfanyl)cyclobut-3-ene-1,2-dione?
The InChIKey is VHGAOFFFULFTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O2S2/c17-13-14(18)16(20-12-9-5-2-6-10-12)15(13)19-11-7-3-1-4-8-11/h1-10H.
What are the key properties of 3,4-bis(phenylsulfanyl)cyclobut-3-ene-1,2-dione?
3,4-bis(phenylsulfanyl)cyclobut-3-ene-1,2-dione has a molecular weight of 298.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(phenylsulfanyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 2824406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).