(3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine

C10H19NS — CID 89002829

IUPAC(3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine
SMILESC=C(CC)C(=C)[C@@H](N)CCSC
InChIInChI=1S/C10H19NS/c1-5-8(2)9(3)10(11)6-7-12-4/h10H,2-3,5-7,11H2,1,4H3/t10-/m0/s1
InChIKeyCKTCKSSRQRKTPZ-JTQLQIEISA-N
MW185.34 g/mol
LogP2.59
Rot. Bonds6

About (3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine

(3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine (PubChem CID 89002829) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is (3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine.

Molecular Properties

Compound Name(3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine
PubChem CID89002829
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name(3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine
SMILESC=C(CC)C(=C)[C@@H](N)CCSC
InChIInChI=1S/C10H19NS/c1-5-8(2)9(3)10(11)6-7-12-4/h10H,2-3,5-7,11H2,1,4H3/t10-/m0/s1
InChIKeyCKTCKSSRQRKTPZ-JTQLQIEISA-N
XLogP2.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine?
The IUPAC name of (3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine (CID 89002829) is (3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine.
What is the SMILES notation for (3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine?
The canonical SMILES for (3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine is C=C(CC)C(=C)[C@@H](N)CCSC.
What is the InChIKey of (3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine?
The InChIKey is CKTCKSSRQRKTPZ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H19NS/c1-5-8(2)9(3)10(11)6-7-12-4/h10H,2-3,5-7,11H2,1,4H3/t10-/m0/s1.
What are the key properties of (3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine?
(3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine has a molecular weight of 185.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,5-dimethylidene-1-methylsulfanylheptan-3-amine is sourced from PubChem (CID 89002829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).