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

C8H10OS — CID 174642720

IUPAC2,6-dimethyl-5-sulfanylcyclohexa-2,4-dien-1-one
SMILESCC1=CC=C(S)C(C)C1=O
InChIInChI=1S/C8H10OS/c1-5-3-4-7(10)6(2)8(5)9/h3-4,6,10H,1-2H3
InChIKeyVZVGCWZTFNCZSX-UHFFFAOYSA-N
MW154.23 g/mol
LogP1.97
Rot. Bonds

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

2,6-dimethyl-5-sulfanylcyclohexa-2,4-dien-1-one (PubChem CID 174642720) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is 2,6-dimethyl-5-sulfanylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,6-dimethyl-5-sulfanylcyclohexa-2,4-dien-1-one
PubChem CID174642720
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name2,6-dimethyl-5-sulfanylcyclohexa-2,4-dien-1-one
SMILESCC1=CC=C(S)C(C)C1=O
InChIInChI=1S/C8H10OS/c1-5-3-4-7(10)6(2)8(5)9/h3-4,6,10H,1-2H3
InChIKeyVZVGCWZTFNCZSX-UHFFFAOYSA-N
XLogP1.97
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-sulfanylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2,6-dimethyl-5-sulfanylcyclohexa-2,4-dien-1-one (CID 174642720) is 2,6-dimethyl-5-sulfanylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,6-dimethyl-5-sulfanylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,6-dimethyl-5-sulfanylcyclohexa-2,4-dien-1-one is CC1=CC=C(S)C(C)C1=O.
What is the InChIKey of 2,6-dimethyl-5-sulfanylcyclohexa-2,4-dien-1-one?
The InChIKey is VZVGCWZTFNCZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c1-5-3-4-7(10)6(2)8(5)9/h3-4,6,10H,1-2H3.
What are the key properties of 2,6-dimethyl-5-sulfanylcyclohexa-2,4-dien-1-one?
2,6-dimethyl-5-sulfanylcyclohexa-2,4-dien-1-one has a molecular weight of 154.23 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-sulfanylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 174642720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).