7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride

C18H21Cl2NS — CID 66707071

IUPAC7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESCC(Sc1c(Cl)ccc2c1CCNCC2)c1ccccc1.Cl
InChIInChI=1S/C18H20ClNS.ClH/c1-13(14-5-3-2-4-6-14)21-18-16-10-12-20-11-9-15(16)7-8-17(18)19;/h2-8,13,20H,9-12H2,1H3;1H
InChIKeyNXPQSHPTHRXVOK-UHFFFAOYSA-N
MW354.35 g/mol
LogP5.30
Rot. Bonds3

About 7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride

7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (PubChem CID 66707071) has the molecular formula C18H21Cl2NS and a molecular weight of 354.35 g/mol. Its IUPAC name is 7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.

Molecular Properties

Compound Name7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
PubChem CID66707071
Molecular FormulaC18H21Cl2NS
Molecular Weight354.35 g/mol
Exact Mass353.08
IUPAC Name7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESCC(Sc1c(Cl)ccc2c1CCNCC2)c1ccccc1.Cl
InChIInChI=1S/C18H20ClNS.ClH/c1-13(14-5-3-2-4-6-14)21-18-16-10-12-20-11-9-15(16)7-8-17(18)19;/h2-8,13,20H,9-12H2,1H3;1H
InChIKeyNXPQSHPTHRXVOK-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.35
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The IUPAC name of 7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (CID 66707071) is 7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.
What is the SMILES notation for 7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The canonical SMILES for 7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is CC(Sc1c(Cl)ccc2c1CCNCC2)c1ccccc1.Cl.
What is the InChIKey of 7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The InChIKey is NXPQSHPTHRXVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNS.ClH/c1-13(14-5-3-2-4-6-14)21-18-16-10-12-20-11-9-15(16)7-8-17(18)19;/h2-8,13,20H,9-12H2,1H3;1H.
What are the key properties of 7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride has a molecular weight of 354.35 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is sourced from PubChem (CID 66707071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).