6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one

C12H14OS — CID 82886190

IUPAC6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESCc1cc(C)c2c(c1)CSCCC2=O
InChIInChI=1S/C12H14OS/c1-8-5-9(2)12-10(6-8)7-14-4-3-11(12)13/h5-6H,3-4,7H2,1-2H3
InChIKeyKNIFGMKGIAKPEV-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.12
Rot. Bonds

About 6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one

6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one (PubChem CID 82886190) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one.

Molecular Properties

Compound Name6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one
PubChem CID82886190
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESCc1cc(C)c2c(c1)CSCCC2=O
InChIInChI=1S/C12H14OS/c1-8-5-9(2)12-10(6-8)7-14-4-3-11(12)13/h5-6H,3-4,7H2,1-2H3
InChIKeyKNIFGMKGIAKPEV-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one?
The IUPAC name of 6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one (CID 82886190) is 6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one.
What is the SMILES notation for 6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one?
The canonical SMILES for 6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one is Cc1cc(C)c2c(c1)CSCCC2=O.
What is the InChIKey of 6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one?
The InChIKey is KNIFGMKGIAKPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-8-5-9(2)12-10(6-8)7-14-4-3-11(12)13/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one?
6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one has a molecular weight of 206.31 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one is sourced from PubChem (CID 82886190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).