6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one

C12H14O3S — CID 43155213

IUPAC6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one
SMILESCc1ccc(C)c2c1C(=O)CCCS2(=O)=O
InChIInChI=1S/C12H14O3S/c1-8-5-6-9(2)12-11(8)10(13)4-3-7-16(12,14)15/h5-6H,3-4,7H2,1-2H3
InChIKeyOAPBAJRTDQGQGV-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.05
Rot. Bonds

About 6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one

6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one (PubChem CID 43155213) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one.

Molecular Properties

Compound Name6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one
PubChem CID43155213
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one
SMILESCc1ccc(C)c2c1C(=O)CCCS2(=O)=O
InChIInChI=1S/C12H14O3S/c1-8-5-6-9(2)12-11(8)10(13)4-3-7-16(12,14)15/h5-6H,3-4,7H2,1-2H3
InChIKeyOAPBAJRTDQGQGV-UHFFFAOYSA-N
XLogP2.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one?
The IUPAC name of 6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one (CID 43155213) is 6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one.
What is the SMILES notation for 6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one?
The canonical SMILES for 6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one is Cc1ccc(C)c2c1C(=O)CCCS2(=O)=O.
What is the InChIKey of 6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one?
The InChIKey is OAPBAJRTDQGQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-8-5-6-9(2)12-11(8)10(13)4-3-7-16(12,14)15/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one?
6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one has a molecular weight of 238.31 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6-benzothiepin-5-one is sourced from PubChem (CID 43155213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).