2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one

C8H8OS — CID 100937387

IUPAC2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one
SMILESCC1=CC(=S)C=C(C)C1=O
InChIInChI=1S/C8H8OS/c1-5-3-7(10)4-6(2)8(5)9/h3-4H,1-2H3
InChIKeyKKSBEOWABIKMTE-UHFFFAOYSA-N
MW152.22 g/mol
LogP1.83
Rot. Bonds

About 2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one

2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one (PubChem CID 100937387) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is 2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one
PubChem CID100937387
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC Name2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one
SMILESCC1=CC(=S)C=C(C)C1=O
InChIInChI=1S/C8H8OS/c1-5-3-7(10)4-6(2)8(5)9/h3-4H,1-2H3
InChIKeyKKSBEOWABIKMTE-UHFFFAOYSA-N
XLogP1.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one (CID 100937387) is 2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one is CC1=CC(=S)C=C(C)C1=O.
What is the InChIKey of 2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one?
The InChIKey is KKSBEOWABIKMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS/c1-5-3-7(10)4-6(2)8(5)9/h3-4H,1-2H3.
What are the key properties of 2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one?
2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one has a molecular weight of 152.22 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one is sourced from PubChem (CID 100937387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).