3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine

C14H12ClNS — CID 24837567

IUPAC3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
SMILESNC1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C14H12ClNS/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)17-13/h1-7,12H,8,16H2
InChIKeyLXPPTYQMMBWSKC-UHFFFAOYSA-N
MW261.78 g/mol
LogP4.05
Rot. Bonds

About 3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine

3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine (PubChem CID 24837567) has the molecular formula C14H12ClNS and a molecular weight of 261.78 g/mol. Its IUPAC name is 3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine.

Molecular Properties

Compound Name3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
PubChem CID24837567
Molecular FormulaC14H12ClNS
Molecular Weight261.78 g/mol
Exact Mass261.04
IUPAC Name3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
SMILESNC1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C14H12ClNS/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)17-13/h1-7,12H,8,16H2
InChIKeyLXPPTYQMMBWSKC-UHFFFAOYSA-N
XLogP4.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.78
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine?
The IUPAC name of 3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine (CID 24837567) is 3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine.
What is the SMILES notation for 3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine?
The canonical SMILES for 3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine is NC1Cc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of 3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine?
The InChIKey is LXPPTYQMMBWSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNS/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)17-13/h1-7,12H,8,16H2.
What are the key properties of 3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine?
3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine has a molecular weight of 261.78 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine is sourced from PubChem (CID 24837567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).