(3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine

C12H23NS — CID 88555257

IUPAC(3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine
SMILESC=C(C(=C)[C@@H](N)CCSC)C(C)CC
InChIInChI=1S/C12H23NS/c1-6-9(2)10(3)11(4)12(13)7-8-14-5/h9,12H,3-4,6-8,13H2,1-2,5H3/t9?,12-/m0/s1
InChIKeyQGZSPZSFHQSEBH-ACGXKRRESA-N
MW213.39 g/mol
LogP3.23
Rot. Bonds7

About (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine

(3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine (PubChem CID 88555257) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine.

Molecular Properties

Compound Name(3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine
PubChem CID88555257
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name(3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine
SMILESC=C(C(=C)[C@@H](N)CCSC)C(C)CC
InChIInChI=1S/C12H23NS/c1-6-9(2)10(3)11(4)12(13)7-8-14-5/h9,12H,3-4,6-8,13H2,1-2,5H3/t9?,12-/m0/s1
InChIKeyQGZSPZSFHQSEBH-ACGXKRRESA-N
XLogP3.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.23
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)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine?
The IUPAC name of (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine (CID 88555257) is (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine.
What is the SMILES notation for (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine?
The canonical SMILES for (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine is C=C(C(=C)[C@@H](N)CCSC)C(C)CC.
What is the InChIKey of (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine?
The InChIKey is QGZSPZSFHQSEBH-ACGXKRRESA-N. The full InChI is InChI=1S/C12H23NS/c1-6-9(2)10(3)11(4)12(13)7-8-14-5/h9,12H,3-4,6-8,13H2,1-2,5H3/t9?,12-/m0/s1.
What are the key properties of (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine?
(3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine has a molecular weight of 213.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine is sourced from PubChem (CID 88555257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).