1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one

C10H10O3S — CID 774902

IUPAC1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one
SMILESO=C1CCCS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H10O3S/c11-9-5-3-7-14(12,13)10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2
InChIKeyUWJFARZPXSHTIB-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.44
Rot. Bonds

About 1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one

1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one (PubChem CID 774902) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one.

Molecular Properties

Compound Name1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one
PubChem CID774902
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one
SMILESO=C1CCCS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H10O3S/c11-9-5-3-7-14(12,13)10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2
InChIKeyUWJFARZPXSHTIB-UHFFFAOYSA-N
XLogP1.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one?
The IUPAC name of 1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one (CID 774902) is 1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one.
What is the SMILES notation for 1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one?
The canonical SMILES for 1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one is O=C1CCCS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one?
The InChIKey is UWJFARZPXSHTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c11-9-5-3-7-14(12,13)10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2.
What are the key properties of 1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one?
1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one has a molecular weight of 210.25 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3,4-dihydro-2H-1lambda6-benzothiepin-5-one is sourced from PubChem (CID 774902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).