9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one

C10H10BrNOS — CID 82379049

IUPAC9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESNc1cc(Br)cc2c1SCCCC2=O
InChIInChI=1S/C10H10BrNOS/c11-6-4-7-9(13)2-1-3-14-10(7)8(12)5-6/h4-5H,1-3,12H2
InChIKeyQDCIEOWTWTXSLZ-UHFFFAOYSA-N
MW272.17 g/mol
LogP3.10
Rot. Bonds

About 9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one

9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one (PubChem CID 82379049) has the molecular formula C10H10BrNOS and a molecular weight of 272.17 g/mol. Its IUPAC name is 9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one.

Molecular Properties

Compound Name9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one
PubChem CID82379049
Molecular FormulaC10H10BrNOS
Molecular Weight272.17 g/mol
Exact Mass270.97
IUPAC Name9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESNc1cc(Br)cc2c1SCCCC2=O
InChIInChI=1S/C10H10BrNOS/c11-6-4-7-9(13)2-1-3-14-10(7)8(12)5-6/h4-5H,1-3,12H2
InChIKeyQDCIEOWTWTXSLZ-UHFFFAOYSA-N
XLogP3.10
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one?
The IUPAC name of 9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one (CID 82379049) is 9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one.
What is the SMILES notation for 9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one?
The canonical SMILES for 9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one is Nc1cc(Br)cc2c1SCCCC2=O.
What is the InChIKey of 9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one?
The InChIKey is QDCIEOWTWTXSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNOS/c11-6-4-7-9(13)2-1-3-14-10(7)8(12)5-6/h4-5H,1-3,12H2.
What are the key properties of 9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one?
9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one has a molecular weight of 272.17 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one is sourced from PubChem (CID 82379049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).