7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one

C10H12OS — CID 12648557

IUPAC7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one
SMILESCC1(C)CCC(=O)c2ccsc21
InChIInChI=1S/C10H12OS/c1-10(2)5-3-8(11)7-4-6-12-9(7)10/h4,6H,3,5H2,1-2H3
InChIKeyFPRZFRCXVFHNIE-UHFFFAOYSA-N
MW180.27 g/mol
LogP3.00
Rot. Bonds

About 7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one

7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one (PubChem CID 12648557) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one.

Molecular Properties

Compound Name7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one
PubChem CID12648557
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one
SMILESCC1(C)CCC(=O)c2ccsc21
InChIInChI=1S/C10H12OS/c1-10(2)5-3-8(11)7-4-6-12-9(7)10/h4,6H,3,5H2,1-2H3
InChIKeyFPRZFRCXVFHNIE-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Acetylbenzothiophene
CID 89805
1-(5-Phenylthiophen-2-yl)ethan-1-one
CID 4962481
4,5,6,7-Tetrahydro-4-oxothionaphthene
CID 83418
2-Benzoylthiophene
CID 67262
3-Acetylbenzothiophene
CID 14316
(2E)-3-phenyl-1-(thiophen-2-yl)prop-2-en-1-one
CID 5702653
(Benzo(1,2-b:4,5-b)dithiophene-4,8-dione)
CID 288478
1,7-Dithia-s-indacene-4,8-dione
CID 288496
3-Phenyl-1-(thien-2-yl)prop-2-en-1-one
CID 19891
2-Acetyl-3-methylbenzo[b]thiophene
CID 519603
2-Phenyl-1-(2-thienyl)ethanone
CID 687090
Benzo(b)thiophene-4,7-dione, 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylthio)-
CID 194166

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one?
The IUPAC name of 7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one (CID 12648557) is 7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one.
What is the SMILES notation for 7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one?
The canonical SMILES for 7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one is CC1(C)CCC(=O)c2ccsc21.
What is the InChIKey of 7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one?
The InChIKey is FPRZFRCXVFHNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-10(2)5-3-8(11)7-4-6-12-9(7)10/h4,6H,3,5H2,1-2H3.
What are the key properties of 7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one?
7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one has a molecular weight of 180.27 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5,6-dihydro-1-benzothiophen-4-one is sourced from PubChem (CID 12648557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).