4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one

C12H10O2S — CID 19012664

IUPAC4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one
SMILESO=C1C=CC(SC2=CCC(=O)C=C2)=CC1
InChIInChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1,3,5-8H,2,4H2
InChIKeyBJMIZMPGZPERKF-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.55
Rot. Bonds2

About 4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one

4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one (PubChem CID 19012664) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one
PubChem CID19012664
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC Name4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one
SMILESO=C1C=CC(SC2=CCC(=O)C=C2)=CC1
InChIInChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1,3,5-8H,2,4H2
InChIKeyBJMIZMPGZPERKF-UHFFFAOYSA-N
XLogP2.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one (CID 19012664) is 4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one is O=C1C=CC(SC2=CCC(=O)C=C2)=CC1.
What is the InChIKey of 4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one?
The InChIKey is BJMIZMPGZPERKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1,3,5-8H,2,4H2.
What are the key properties of 4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one?
4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one has a molecular weight of 218.28 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxocyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 19012664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).