4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine

C12H25NS — CID 155417919

IUPAC4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine
SMILESC=CC(N)C(C)SC(C)(CC)C(C)C
InChIInChI=1S/C12H25NS/c1-7-11(13)10(5)14-12(6,8-2)9(3)4/h7,9-11H,1,8,13H2,2-6H3
InChIKeyQQASFROTVDBLPF-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.45
Rot. Bonds6

About 4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine

4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine (PubChem CID 155417919) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine.

Molecular Properties

Compound Name4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine
PubChem CID155417919
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine
SMILESC=CC(N)C(C)SC(C)(CC)C(C)C
InChIInChI=1S/C12H25NS/c1-7-11(13)10(5)14-12(6,8-2)9(3)4/h7,9-11H,1,8,13H2,2-6H3
InChIKeyQQASFROTVDBLPF-UHFFFAOYSA-N
XLogP3.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.45
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 4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine?
The IUPAC name of 4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine (CID 155417919) is 4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine.
What is the SMILES notation for 4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine?
The canonical SMILES for 4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine is C=CC(N)C(C)SC(C)(CC)C(C)C.
What is the InChIKey of 4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine?
The InChIKey is QQASFROTVDBLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-7-11(13)10(5)14-12(6,8-2)9(3)4/h7,9-11H,1,8,13H2,2-6H3.
What are the key properties of 4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine?
4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine has a molecular weight of 215.41 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylpentan-3-ylsulfanyl)pent-1-en-3-amine is sourced from PubChem (CID 155417919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).