7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C12H16ClNS — CID 82889820

IUPAC7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1CC(C)SCc2ccc(Cl)cc21
InChIInChI=1S/C12H16ClNS/c1-8-5-12(14-2)11-6-10(13)4-3-9(11)7-15-8/h3-4,6,8,12,14H,5,7H2,1-2H3
InChIKeyAMPYVGQKPUAWSU-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.63
Rot. Bonds1

About 7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82889820) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82889820
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1CC(C)SCc2ccc(Cl)cc21
InChIInChI=1S/C12H16ClNS/c1-8-5-12(14-2)11-6-10(13)4-3-9(11)7-15-8/h3-4,6,8,12,14H,5,7H2,1-2H3
InChIKeyAMPYVGQKPUAWSU-UHFFFAOYSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82889820) is 7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CNC1CC(C)SCc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is AMPYVGQKPUAWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c1-8-5-12(14-2)11-6-10(13)4-3-9(11)7-15-8/h3-4,6,8,12,14H,5,7H2,1-2H3.
What are the key properties of 7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 241.79 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82889820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).