6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one

C10H12OS — CID 69242545

IUPAC6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2cscc2C1
InChIInChI=1S/C10H12OS/c1-10(2)3-7-5-12-6-8(7)9(11)4-10/h5-6H,3-4H2,1-2H3
InChIKeyWHIPKYDCRQCMED-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.90
Rot. Bonds

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

6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 69242545) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID69242545
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2cscc2C1
InChIInChI=1S/C10H12OS/c1-10(2)3-7-5-12-6-8(7)9(11)4-10/h5-6H,3-4H2,1-2H3
InChIKeyWHIPKYDCRQCMED-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one (CID 69242545) is 6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2cscc2C1.
What is the InChIKey of 6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is WHIPKYDCRQCMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-10(2)3-7-5-12-6-8(7)9(11)4-10/h5-6H,3-4H2,1-2H3.
What are the key properties of 6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 180.27 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 69242545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).