1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine

C10H21NS — CID 79178396

IUPAC1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine
SMILESCCC(C)SCC(N)C=C(C)C
InChIInChI=1S/C10H21NS/c1-5-9(4)12-7-10(11)6-8(2)3/h6,9-10H,5,7,11H2,1-4H3
InChIKeyOQNUMLCAFBAKBL-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.81
Rot. Bonds5

About 1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine

1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine (PubChem CID 79178396) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine
PubChem CID79178396
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC Name1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine
SMILESCCC(C)SCC(N)C=C(C)C
InChIInChI=1S/C10H21NS/c1-5-9(4)12-7-10(11)6-8(2)3/h6,9-10H,5,7,11H2,1-4H3
InChIKeyOQNUMLCAFBAKBL-UHFFFAOYSA-N
XLogP2.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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 1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine?
The IUPAC name of 1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine (CID 79178396) is 1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine.
What is the SMILES notation for 1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine?
The canonical SMILES for 1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine is CCC(C)SCC(N)C=C(C)C.
What is the InChIKey of 1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine?
The InChIKey is OQNUMLCAFBAKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-5-9(4)12-7-10(11)6-8(2)3/h6,9-10H,5,7,11H2,1-4H3.
What are the key properties of 1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine?
1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine has a molecular weight of 187.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-4-methylpent-3-en-2-amine is sourced from PubChem (CID 79178396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).