4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one

C9H10OS — CID 45096289

IUPAC4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one
SMILESCC(C)C1=CC(=S)C(=O)C=C1
InChIInChI=1S/C9H10OS/c1-6(2)7-3-4-8(10)9(11)5-7/h3-6H,1-2H3
InChIKeyFGLYQPPYSCFFME-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.08
Rot. Bonds1

About 4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one

4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one (PubChem CID 45096289) has the molecular formula C9H10OS and a molecular weight of 166.25 g/mol. Its IUPAC name is 4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one
PubChem CID45096289
Molecular FormulaC9H10OS
Molecular Weight166.25 g/mol
Exact Mass166.05
IUPAC Name4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one
SMILESCC(C)C1=CC(=S)C(=O)C=C1
InChIInChI=1S/C9H10OS/c1-6(2)7-3-4-8(10)9(11)5-7/h3-6H,1-2H3
InChIKeyFGLYQPPYSCFFME-UHFFFAOYSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one?
The IUPAC name of 4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one (CID 45096289) is 4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one is CC(C)C1=CC(=S)C(=O)C=C1.
What is the InChIKey of 4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one?
The InChIKey is FGLYQPPYSCFFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-6(2)7-3-4-8(10)9(11)5-7/h3-6H,1-2H3.
What are the key properties of 4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one?
4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one has a molecular weight of 166.25 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one is sourced from PubChem (CID 45096289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).