(3S)-4-methylidene-1-methylsulfanylhexan-3-amine

C8H17NS — CID 87160080

IUPAC(3S)-4-methylidene-1-methylsulfanylhexan-3-amine
SMILESC=C(CC)[C@@H](N)CCSC
InChIInChI=1S/C8H17NS/c1-4-7(2)8(9)5-6-10-3/h8H,2,4-6,9H2,1,3H3/t8-/m0/s1
InChIKeyNWDWYLRXQRBOCU-QMMMGPOBSA-N
MW159.30 g/mol
LogP2.03
Rot. Bonds5

About (3S)-4-methylidene-1-methylsulfanylhexan-3-amine

(3S)-4-methylidene-1-methylsulfanylhexan-3-amine (PubChem CID 87160080) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is (3S)-4-methylidene-1-methylsulfanylhexan-3-amine.

Molecular Properties

Compound Name(3S)-4-methylidene-1-methylsulfanylhexan-3-amine
PubChem CID87160080
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name(3S)-4-methylidene-1-methylsulfanylhexan-3-amine
SMILESC=C(CC)[C@@H](N)CCSC
InChIInChI=1S/C8H17NS/c1-4-7(2)8(9)5-6-10-3/h8H,2,4-6,9H2,1,3H3/t8-/m0/s1
InChIKeyNWDWYLRXQRBOCU-QMMMGPOBSA-N
XLogP2.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-4-methylidene-1-methylsulfanylhexan-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 (3S)-4-methylidene-1-methylsulfanylhexan-3-amine?
The IUPAC name of (3S)-4-methylidene-1-methylsulfanylhexan-3-amine (CID 87160080) is (3S)-4-methylidene-1-methylsulfanylhexan-3-amine.
What is the SMILES notation for (3S)-4-methylidene-1-methylsulfanylhexan-3-amine?
The canonical SMILES for (3S)-4-methylidene-1-methylsulfanylhexan-3-amine is C=C(CC)[C@@H](N)CCSC.
What is the InChIKey of (3S)-4-methylidene-1-methylsulfanylhexan-3-amine?
The InChIKey is NWDWYLRXQRBOCU-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H17NS/c1-4-7(2)8(9)5-6-10-3/h8H,2,4-6,9H2,1,3H3/t8-/m0/s1.
What are the key properties of (3S)-4-methylidene-1-methylsulfanylhexan-3-amine?
(3S)-4-methylidene-1-methylsulfanylhexan-3-amine has a molecular weight of 159.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methylidene-1-methylsulfanylhexan-3-amine is sourced from PubChem (CID 87160080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).