(E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine

C9H15NS — CID 106428292

IUPAC(E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine
SMILESC#CCSCCNC/C=C/C
InChIInChI=1S/C9H15NS/c1-3-5-6-10-7-9-11-8-4-2/h2-3,5,10H,6-9H2,1H3/b5-3+
InChIKeyFFZBCZZETKONHH-HWKANZROSA-N
MW169.29 g/mol
LogP1.52
Rot. Bonds6

About (E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine

(E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine (PubChem CID 106428292) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine
PubChem CID106428292
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine
SMILESC#CCSCCNC/C=C/C
InChIInChI=1S/C9H15NS/c1-3-5-6-10-7-9-11-8-4-2/h2-3,5,10H,6-9H2,1H3/b5-3+
InChIKeyFFZBCZZETKONHH-HWKANZROSA-N
XLogP1.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine?
The IUPAC name of (E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine (CID 106428292) is (E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine?
The canonical SMILES for (E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine is C#CCSCCNC/C=C/C.
What is the InChIKey of (E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine?
The InChIKey is FFZBCZZETKONHH-HWKANZROSA-N. The full InChI is InChI=1S/C9H15NS/c1-3-5-6-10-7-9-11-8-4-2/h2-3,5,10H,6-9H2,1H3/b5-3+.
What are the key properties of (E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine?
(E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine has a molecular weight of 169.29 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine is sourced from PubChem (CID 106428292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).