9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one

C13H16O2S — CID 96594448

IUPAC9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESCOc1cc(C)c(C)c2c1SCCCC2=O
InChIInChI=1S/C13H16O2S/c1-8-7-11(15-3)13-12(9(8)2)10(14)5-4-6-16-13/h7H,4-6H2,1-3H3
InChIKeyURROFCIWYPMVMV-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.38
Rot. Bonds1

About 9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one

9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one (PubChem CID 96594448) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one.

Molecular Properties

Compound Name9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one
PubChem CID96594448
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESCOc1cc(C)c(C)c2c1SCCCC2=O
InChIInChI=1S/C13H16O2S/c1-8-7-11(15-3)13-12(9(8)2)10(14)5-4-6-16-13/h7H,4-6H2,1-3H3
InChIKeyURROFCIWYPMVMV-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

6-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one
CID 96615871
6-methoxy-8,9-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 82158675
6-methoxy-8,9-dimethyl-4,5-dihydro-2-benzazepine-1,3-dione
CID 82159073
2-(8-methoxy-5,6-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)acetic acid
CID 82625084
8-methoxy-3,4-dihydro-2H-thiochromen-5-ol
CID 154301881
5-methoxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 11355962
7-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 10241621
9-methoxy-6-methyl-1,2,3,4-tetrahydro-1-benzazepin-5-one
CID 82396298
4-methoxy-7-methyl-2,3-dihydroinden-1-one
CID 600490
7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one
CID 82379047
5-methoxy-7,8-dimethyl-4-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 82133086
6,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;ethane;propane
CID 143278523

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one?
The IUPAC name of 9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one (CID 96594448) is 9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one.
What is the SMILES notation for 9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one?
The canonical SMILES for 9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one is COc1cc(C)c(C)c2c1SCCCC2=O.
What is the InChIKey of 9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one?
The InChIKey is URROFCIWYPMVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-8-7-11(15-3)13-12(9(8)2)10(14)5-4-6-16-13/h7H,4-6H2,1-3H3.
What are the key properties of 9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one?
9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one has a molecular weight of 236.34 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-6,7-dimethyl-3,4-dihydro-2H-1-benzothiepin-5-one is sourced from PubChem (CID 96594448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).