7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

C17H17Cl2NS — CID 70375842

IUPAC7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESClc1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C17H17Cl2NS/c18-14-4-1-12(2-5-14)11-21-17-15-8-10-20-9-7-13(15)3-6-16(17)19/h1-6,20H,7-11H2
InChIKeyNAEHVPZXGHWWEL-UHFFFAOYSA-N
MW338.30 g/mol
LogP4.97
Rot. Bonds3

About 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 70375842) has the molecular formula C17H17Cl2NS and a molecular weight of 338.30 g/mol. Its IUPAC name is 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID70375842
Molecular FormulaC17H17Cl2NS
Molecular Weight338.30 g/mol
Exact Mass337.05
IUPAC Name7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESClc1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C17H17Cl2NS/c18-14-4-1-12(2-5-14)11-21-17-15-8-10-20-9-7-13(15)3-6-16(17)19/h1-6,20H,7-11H2
InChIKeyNAEHVPZXGHWWEL-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 70375842) is 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is Clc1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1.
What is the InChIKey of 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is NAEHVPZXGHWWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NS/c18-14-4-1-12(2-5-14)11-21-17-15-8-10-20-9-7-13(15)3-6-16(17)19/h1-6,20H,7-11H2.
What are the key properties of 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 338.30 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 70375842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).