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

C11H13BrOS2 — CID 2820226

IUPAC1-bromo-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(Br)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C11H13BrOS2/c1-11(2)4-6-8(7(13)5-11)10(14-3)15-9(6)12/h4-5H2,1-3H3
InChIKeyCDEAGQCULNYHDQ-UHFFFAOYSA-N
MW305.26 g/mol
LogP4.39
Rot. Bonds1

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

1-bromo-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 2820226) has the molecular formula C11H13BrOS2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-bromo-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-bromo-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID2820226
Molecular FormulaC11H13BrOS2
Molecular Weight305.26 g/mol
Exact Mass303.96
IUPAC Name1-bromo-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(Br)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C11H13BrOS2/c1-11(2)4-6-8(7(13)5-11)10(14-3)15-9(6)12/h4-5H2,1-3H3
InChIKeyCDEAGQCULNYHDQ-UHFFFAOYSA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-bromo-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 1-bromo-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (CID 2820226) is 1-bromo-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 1-bromo-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 1-bromo-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is CSc1sc(Br)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-bromo-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is CDEAGQCULNYHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS2/c1-11(2)4-6-8(7(13)5-11)10(14-3)15-9(6)12/h4-5H2,1-3H3.
What are the key properties of 1-bromo-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
1-bromo-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 305.26 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 2820226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).