3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one

C11H12OS — CID 82885566

IUPAC3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESCC1CC(=O)c2ccccc2CS1
InChIInChI=1S/C11H12OS/c1-8-6-11(12)10-5-3-2-4-9(10)7-13-8/h2-5,8H,6-7H2,1H3
InChIKeyGRRFCQBYJAIKKN-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.89
Rot. Bonds

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

3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one (PubChem CID 82885566) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one.

Molecular Properties

Compound Name3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
PubChem CID82885566
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESCC1CC(=O)c2ccccc2CS1
InChIInChI=1S/C11H12OS/c1-8-6-11(12)10-5-3-2-4-9(10)7-13-8/h2-5,8H,6-7H2,1H3
InChIKeyGRRFCQBYJAIKKN-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
The IUPAC name of 3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one (CID 82885566) is 3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one.
What is the SMILES notation for 3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
The canonical SMILES for 3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one is CC1CC(=O)c2ccccc2CS1.
What is the InChIKey of 3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
The InChIKey is GRRFCQBYJAIKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-8-6-11(12)10-5-3-2-4-9(10)7-13-8/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one has a molecular weight of 192.28 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one is sourced from PubChem (CID 82885566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).