(E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine

C9H17NS — CID 89096198

IUPAC(E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine
SMILESC=C(/C=C/C)[C@@H](N)CCSC
InChIInChI=1S/C9H17NS/c1-4-5-8(2)9(10)6-7-11-3/h4-5,9H,2,6-7,10H2,1,3H3/b5-4+/t9-/m0/s1
InChIKeyYLQFZNLUVNXYTO-MOVJSRMASA-N
MW171.31 g/mol
LogP2.20
Rot. Bonds5

About (E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine

(E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine (PubChem CID 89096198) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine.

Molecular Properties

Compound Name(E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine
PubChem CID89096198
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine
SMILESC=C(/C=C/C)[C@@H](N)CCSC
InChIInChI=1S/C9H17NS/c1-4-5-8(2)9(10)6-7-11-3/h4-5,9H,2,6-7,10H2,1,3H3/b5-4+/t9-/m0/s1
InChIKeyYLQFZNLUVNXYTO-MOVJSRMASA-N
XLogP2.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine 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 (E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine?
The IUPAC name of (E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine (CID 89096198) is (E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine.
What is the SMILES notation for (E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine?
The canonical SMILES for (E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine is C=C(/C=C/C)[C@@H](N)CCSC.
What is the InChIKey of (E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine?
The InChIKey is YLQFZNLUVNXYTO-MOVJSRMASA-N. The full InChI is InChI=1S/C9H17NS/c1-4-5-8(2)9(10)6-7-11-3/h4-5,9H,2,6-7,10H2,1,3H3/b5-4+/t9-/m0/s1.
What are the key properties of (E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine?
(E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine has a molecular weight of 171.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine is sourced from PubChem (CID 89096198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).