(2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane

C10H19NS — CID 118952193

IUPAC(2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane
SMILESC=C1CCCCN[C@H]1CCSC
InChIInChI=1S/C10H19NS/c1-9-5-3-4-7-11-10(9)6-8-12-2/h10-11H,1,3-8H2,2H3/t10-/m0/s1
InChIKeyVGSAUDZVJCZWJY-JTQLQIEISA-N
MW185.34 g/mol
LogP2.44
Rot. Bonds3

About (2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane

(2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane (PubChem CID 118952193) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is (2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane.

Molecular Properties

Compound Name(2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane
PubChem CID118952193
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name(2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane
SMILESC=C1CCCCN[C@H]1CCSC
InChIInChI=1S/C10H19NS/c1-9-5-3-4-7-11-10(9)6-8-12-2/h10-11H,1,3-8H2,2H3/t10-/m0/s1
InChIKeyVGSAUDZVJCZWJY-JTQLQIEISA-N
XLogP2.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane 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 (2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane?
The IUPAC name of (2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane (CID 118952193) is (2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane.
What is the SMILES notation for (2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane?
The canonical SMILES for (2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane is C=C1CCCCN[C@H]1CCSC.
What is the InChIKey of (2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane?
The InChIKey is VGSAUDZVJCZWJY-JTQLQIEISA-N. The full InChI is InChI=1S/C10H19NS/c1-9-5-3-4-7-11-10(9)6-8-12-2/h10-11H,1,3-8H2,2H3/t10-/m0/s1.
What are the key properties of (2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane?
(2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane has a molecular weight of 185.34 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane is sourced from PubChem (CID 118952193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).