9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine

C13H16ClNS — CID 43538862

IUPAC9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
SMILESClc1cccc2c1SCCCC2NC1CC1
InChIInChI=1S/C13H16ClNS/c14-11-4-1-3-10-12(15-9-6-7-9)5-2-8-16-13(10)11/h1,3-4,9,12,15H,2,5-8H2
InChIKeyLYIYWMZJDZUHDD-UHFFFAOYSA-N
MW253.80 g/mol
LogP4.02
Rot. Bonds2

About 9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine

9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine (PubChem CID 43538862) has the molecular formula C13H16ClNS and a molecular weight of 253.80 g/mol. Its IUPAC name is 9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine.

Molecular Properties

Compound Name9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
PubChem CID43538862
Molecular FormulaC13H16ClNS
Molecular Weight253.80 g/mol
Exact Mass253.07
IUPAC Name9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
SMILESClc1cccc2c1SCCCC2NC1CC1
InChIInChI=1S/C13H16ClNS/c14-11-4-1-3-10-12(15-9-6-7-9)5-2-8-16-13(10)11/h1,3-4,9,12,15H,2,5-8H2
InChIKeyLYIYWMZJDZUHDD-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.80
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

8-chloro-N-cyclopropyl-2-methyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538869
9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid
CID 82386686
8-chloro-N-(2-methylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115704783
N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
CID 43539246
7-bromo-N-cyclopropyl-2,3-dihydro-1-benzothiophen-3-amine
CID 43539443
8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid
CID 82391144
N-(3,4-dimethylcyclohexyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 64739918
8-fluoro-N-(thiolan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 103606076
N-(2,3-dihydro-1H-inden-2-yl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 103777403
N-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide
CID 97062268
N-[3-(2-chlorophenyl)cyclobutyl]thian-4-amine
CID 115646636
7-chloro-2,3-dihydro-1-benzothiophen-3-ol
CID 13162405

Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
The IUPAC name of 9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine (CID 43538862) is 9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine.
What is the SMILES notation for 9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
The canonical SMILES for 9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine is Clc1cccc2c1SCCCC2NC1CC1.
What is the InChIKey of 9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
The InChIKey is LYIYWMZJDZUHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNS/c14-11-4-1-3-10-12(15-9-6-7-9)5-2-8-16-13(10)11/h1,3-4,9,12,15H,2,5-8H2.
What are the key properties of 9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine has a molecular weight of 253.80 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine is sourced from PubChem (CID 43538862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).