9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one

C11H12O2S — CID 82886840

IUPAC9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESCOc1cccc2c1CSCCC2=O
InChIInChI=1S/C11H12O2S/c1-13-11-4-2-3-8-9(11)7-14-6-5-10(8)12/h2-4H,5-7H2,1H3
InChIKeyVTCNPONBADJZPK-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.51
Rot. Bonds1

About 9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one

9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one (PubChem CID 82886840) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one.

Molecular Properties

Compound Name9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one
PubChem CID82886840
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESCOc1cccc2c1CSCCC2=O
InChIInChI=1S/C11H12O2S/c1-13-11-4-2-3-8-9(11)7-14-6-5-10(8)12/h2-4H,5-7H2,1H3
InChIKeyVTCNPONBADJZPK-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one with MolForge

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

Launch Full Analysis

Related Compounds

7-methoxy-3-oxo-1,2-dihydroindene-2-carbaldehyde
CID 84618834
12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
CID 141002477
4-methoxy-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 153201426
(2R)-5-methoxy-2-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 95431927
8-methoxy-3,4-dihydro-1H-naphthalen-2-one
CID 4136021
4-(2-methoxyethoxy)-2,3-dihydroinden-1-one
CID 60705268
2-bromo-5-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 18941101
2-bromo-4-methoxy-2,3-dihydroinden-1-one
CID 82024143
4-[(2-fluoro-3-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one
CID 104792196
5-(1-methoxypropan-2-yloxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65455007
(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 15503045
4-methoxy-2,3-dihydroinden-1-one;4-(2-methoxyethyl)-2-phenyl-1,3-oxazole
CID 142856128

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one?
The IUPAC name of 9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one (CID 82886840) is 9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one.
What is the SMILES notation for 9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one?
The canonical SMILES for 9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one is COc1cccc2c1CSCCC2=O.
What is the InChIKey of 9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one?
The InChIKey is VTCNPONBADJZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-13-11-4-2-3-8-9(11)7-14-6-5-10(8)12/h2-4H,5-7H2,1H3.
What are the key properties of 9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one?
9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one has a molecular weight of 208.28 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one is sourced from PubChem (CID 82886840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).