1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one

C10H12OS — CID 5200260

IUPAC1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCc1sc(C)c2c1CCCC2=O
InChIInChI=1S/C10H12OS/c1-6-8-4-3-5-9(11)10(8)7(2)12-6/h3-5H2,1-2H3
InChIKeyHYCRZWWNQKLDKT-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.88
Rot. Bonds

About 1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one

1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one (PubChem CID 5200260) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one.

Molecular Properties

Compound Name1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one
PubChem CID5200260
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCc1sc(C)c2c1CCCC2=O
InChIInChI=1S/C10H12OS/c1-6-8-4-3-5-9(11)10(8)7(2)12-6/h3-5H2,1-2H3
InChIKeyHYCRZWWNQKLDKT-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,5,6,7-Tetrahydro-4-oxothionaphthene
CID 83418
4,5,6,7-Tetrahydro-1-benzothiophen-7-one
CID 10374628
3-(Methylthio)-6,7-dihydrobenzo[c]thiophen-4(5H)-one
CID 10330372
6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1,3-dicarbonitrile
CID 600022
1-(4,5,6,7-Tetrahydro-1-benzothiophen-2-yl)ethan-1-one
CID 12231501
2-Methyl-6,7-dihydro-1-benzothiophen-4(5H)-one
CID 12637165
3-(Methylthio)-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile
CID 2778759
2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one
CID 20899668
1-(3-Acetyl-2-benzothiophen-1-yl)ethanone
CID 15074619
6,7-Dihydro-2-benzothiophen-4(5H)-one
CID 22132976
1-(4-Acetyl-2,5-dimethylthiophen-3-yl)ethanone
CID 139081811
1-(5,5-Dimethyl-3-trifluoromethyl-4,5,6,7-tetrahydro-benzo[c]thiophen-1-yl)-ethanone
CID 57508906

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The IUPAC name of 1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one (CID 5200260) is 1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one.
What is the SMILES notation for 1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The canonical SMILES for 1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one is Cc1sc(C)c2c1CCCC2=O.
What is the InChIKey of 1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The InChIKey is HYCRZWWNQKLDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-6-8-4-3-5-9(11)10(8)7(2)12-6/h3-5H2,1-2H3.
What are the key properties of 1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one?
1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one has a molecular weight of 180.27 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6,7-dihydro-5H-2-benzothiophen-4-one is sourced from PubChem (CID 5200260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).