7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine

C11H12ClNS — CID 14978120

IUPAC7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine
SMILESCSC1=Nc2ccc(Cl)cc2CCC1
InChIInChI=1S/C11H12ClNS/c1-14-11-4-2-3-8-7-9(12)5-6-10(8)13-11/h5-7H,2-4H2,1H3
InChIKeyQYGSONJJPLKWHJ-UHFFFAOYSA-N
MW225.74 g/mol
LogP4.07
Rot. Bonds

About 7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine

7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine (PubChem CID 14978120) has the molecular formula C11H12ClNS and a molecular weight of 225.74 g/mol. Its IUPAC name is 7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine.

Molecular Properties

Compound Name7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine
PubChem CID14978120
Molecular FormulaC11H12ClNS
Molecular Weight225.74 g/mol
Exact Mass225.04
IUPAC Name7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine
SMILESCSC1=Nc2ccc(Cl)cc2CCC1
InChIInChI=1S/C11H12ClNS/c1-14-11-4-2-3-8-7-9(12)5-6-10(8)13-11/h5-7H,2-4H2,1H3
InChIKeyQYGSONJJPLKWHJ-UHFFFAOYSA-N
XLogP4.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine?
The IUPAC name of 7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine (CID 14978120) is 7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine.
What is the SMILES notation for 7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine?
The canonical SMILES for 7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine is CSC1=Nc2ccc(Cl)cc2CCC1.
What is the InChIKey of 7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine?
The InChIKey is QYGSONJJPLKWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNS/c1-14-11-4-2-3-8-7-9(12)5-6-10(8)13-11/h5-7H,2-4H2,1H3.
What are the key properties of 7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine?
7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine has a molecular weight of 225.74 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepine is sourced from PubChem (CID 14978120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).