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

C10H21NS — CID 89036031

IUPAC(3S)-4-methylidene-1-methylsulfanyloctan-3-amine
SMILESC=C(CCCC)[C@@H](N)CCSC
InChIInChI=1S/C10H21NS/c1-4-5-6-9(2)10(11)7-8-12-3/h10H,2,4-8,11H2,1,3H3/t10-/m0/s1
InChIKeyGTRIVSUZKPBSFL-JTQLQIEISA-N
MW187.35 g/mol
LogP2.81
Rot. Bonds7

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

(3S)-4-methylidene-1-methylsulfanyloctan-3-amine (PubChem CID 89036031) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is (3S)-4-methylidene-1-methylsulfanyloctan-3-amine.

Molecular Properties

Compound Name(3S)-4-methylidene-1-methylsulfanyloctan-3-amine
PubChem CID89036031
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC Name(3S)-4-methylidene-1-methylsulfanyloctan-3-amine
SMILESC=C(CCCC)[C@@H](N)CCSC
InChIInChI=1S/C10H21NS/c1-4-5-6-9(2)10(11)7-8-12-3/h10H,2,4-8,11H2,1,3H3/t10-/m0/s1
InChIKeyGTRIVSUZKPBSFL-JTQLQIEISA-N
XLogP2.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-methylidene-1-methylsulfanyloctan-3-amine?
The IUPAC name of (3S)-4-methylidene-1-methylsulfanyloctan-3-amine (CID 89036031) is (3S)-4-methylidene-1-methylsulfanyloctan-3-amine.
What is the SMILES notation for (3S)-4-methylidene-1-methylsulfanyloctan-3-amine?
The canonical SMILES for (3S)-4-methylidene-1-methylsulfanyloctan-3-amine is C=C(CCCC)[C@@H](N)CCSC.
What is the InChIKey of (3S)-4-methylidene-1-methylsulfanyloctan-3-amine?
The InChIKey is GTRIVSUZKPBSFL-JTQLQIEISA-N. The full InChI is InChI=1S/C10H21NS/c1-4-5-6-9(2)10(11)7-8-12-3/h10H,2,4-8,11H2,1,3H3/t10-/m0/s1.
What are the key properties of (3S)-4-methylidene-1-methylsulfanyloctan-3-amine?
(3S)-4-methylidene-1-methylsulfanyloctan-3-amine has a molecular weight of 187.35 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methylidene-1-methylsulfanyloctan-3-amine is sourced from PubChem (CID 89036031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).