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

C11H12O2S — CID 96615871

IUPAC6-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESCOc1cccc2c1C(=O)CCCS2
InChIInChI=1S/C11H12O2S/c1-13-9-5-2-6-10-11(9)8(12)4-3-7-14-10/h2,5-6H,3-4,7H2,1H3
InChIKeySORVMBJMZQWSFI-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.76
Rot. Bonds1

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

6-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one (PubChem CID 96615871) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 6-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one.

Molecular Properties

Compound Name6-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one
PubChem CID96615871
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name6-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESCOc1cccc2c1C(=O)CCCS2
InChIInChI=1S/C11H12O2S/c1-13-9-5-2-6-10-11(9)8(12)4-3-7-14-10/h2,5-6H,3-4,7H2,1H3
InChIKeySORVMBJMZQWSFI-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one?
The IUPAC name of 6-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one (CID 96615871) is 6-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one.
What is the SMILES notation for 6-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one?
The canonical SMILES for 6-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one is COc1cccc2c1C(=O)CCCS2.
What is the InChIKey of 6-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one?
The InChIKey is SORVMBJMZQWSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-13-9-5-2-6-10-11(9)8(12)4-3-7-14-10/h2,5-6H,3-4,7H2,1H3.
What are the key properties of 6-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one?
6-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one has a molecular weight of 208.28 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3,4-dihydro-2H-1-benzothiepin-5-one is sourced from PubChem (CID 96615871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).