4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one

C11H12OS — CID 68982958

IUPAC4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one
SMILESC=C1CC(C)(C)c2ccsc2C1=O
InChIInChI=1S/C11H12OS/c1-7-6-11(2,3)8-4-5-13-10(8)9(7)12/h4-5H,1,6H2,2-3H3
InChIKeyZQEUDUWCBVSNIR-UHFFFAOYSA-N
MW192.28 g/mol
LogP3.17
Rot. Bonds

About 4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one

4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one (PubChem CID 68982958) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one.

Molecular Properties

Compound Name4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one
PubChem CID68982958
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one
SMILESC=C1CC(C)(C)c2ccsc2C1=O
InChIInChI=1S/C11H12OS/c1-7-6-11(2,3)8-4-5-13-10(8)9(7)12/h4-5H,1,6H2,2-3H3
InChIKeyZQEUDUWCBVSNIR-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one?
The IUPAC name of 4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one (CID 68982958) is 4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one.
What is the SMILES notation for 4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one?
The canonical SMILES for 4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one is C=C1CC(C)(C)c2ccsc2C1=O.
What is the InChIKey of 4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one?
The InChIKey is ZQEUDUWCBVSNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-7-6-11(2,3)8-4-5-13-10(8)9(7)12/h4-5H,1,6H2,2-3H3.
What are the key properties of 4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one?
4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one has a molecular weight of 192.28 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one is sourced from PubChem (CID 68982958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).