9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine

C10H12BrNS — CID 82380390

IUPAC9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine
SMILESNc1cc(Br)c2c(c1)CCCCS2
InChIInChI=1S/C10H12BrNS/c11-9-6-8(12)5-7-3-1-2-4-13-10(7)9/h5-6H,1-4,12H2
InChIKeyGPIUUASJEIPWQM-UHFFFAOYSA-N
MW258.18 g/mol
LogP3.46
Rot. Bonds

About 9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine

9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine (PubChem CID 82380390) has the molecular formula C10H12BrNS and a molecular weight of 258.18 g/mol. Its IUPAC name is 9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine.

Molecular Properties

Compound Name9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine
PubChem CID82380390
Molecular FormulaC10H12BrNS
Molecular Weight258.18 g/mol
Exact Mass256.99
IUPAC Name9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine
SMILESNc1cc(Br)c2c(c1)CCCCS2
InChIInChI=1S/C10H12BrNS/c11-9-6-8(12)5-7-3-1-2-4-13-10(7)9/h5-6H,1-4,12H2
InChIKeyGPIUUASJEIPWQM-UHFFFAOYSA-N
XLogP3.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine?
The IUPAC name of 9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine (CID 82380390) is 9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine.
What is the SMILES notation for 9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine?
The canonical SMILES for 9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine is Nc1cc(Br)c2c(c1)CCCCS2.
What is the InChIKey of 9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine?
The InChIKey is GPIUUASJEIPWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS/c11-9-6-8(12)5-7-3-1-2-4-13-10(7)9/h5-6H,1-4,12H2.
What are the key properties of 9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine?
9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine has a molecular weight of 258.18 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine is sourced from PubChem (CID 82380390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).