3,3-dimethyl-7-methylsulfanylazepine

C9H13NS — CID 134365115

IUPAC3,3-dimethyl-7-methylsulfanylazepine
SMILESCSC1=CC=CC(C)(C)C=N1
InChIInChI=1S/C9H13NS/c1-9(2)6-4-5-8(11-3)10-7-9/h4-7H,1-3H3
InChIKeyBVIAYPKQKGEMJO-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.86
Rot. Bonds1

About 3,3-dimethyl-7-methylsulfanylazepine

3,3-dimethyl-7-methylsulfanylazepine (PubChem CID 134365115) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 3,3-dimethyl-7-methylsulfanylazepine.

Molecular Properties

Compound Name3,3-dimethyl-7-methylsulfanylazepine
PubChem CID134365115
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name3,3-dimethyl-7-methylsulfanylazepine
SMILESCSC1=CC=CC(C)(C)C=N1
InChIInChI=1S/C9H13NS/c1-9(2)6-4-5-8(11-3)10-7-9/h4-7H,1-3H3
InChIKeyBVIAYPKQKGEMJO-UHFFFAOYSA-N
XLogP2.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-7-methylsulfanylazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-methylsulfanylazepine?
The IUPAC name of 3,3-dimethyl-7-methylsulfanylazepine (CID 134365115) is 3,3-dimethyl-7-methylsulfanylazepine.
What is the SMILES notation for 3,3-dimethyl-7-methylsulfanylazepine?
The canonical SMILES for 3,3-dimethyl-7-methylsulfanylazepine is CSC1=CC=CC(C)(C)C=N1.
What is the InChIKey of 3,3-dimethyl-7-methylsulfanylazepine?
The InChIKey is BVIAYPKQKGEMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-9(2)6-4-5-8(11-3)10-7-9/h4-7H,1-3H3.
What are the key properties of 3,3-dimethyl-7-methylsulfanylazepine?
3,3-dimethyl-7-methylsulfanylazepine has a molecular weight of 167.28 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-methylsulfanylazepine is sourced from PubChem (CID 134365115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).