(Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine

C8H13NS — CID 137402014

IUPAC(Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine
SMILESC#CNC(C/C=C\C)SC
InChIInChI=1S/C8H13NS/c1-4-6-7-8(10-3)9-5-2/h2,4,6,8-9H,7H2,1,3H3/b6-4-
InChIKeyJKPHBWOSRXJYQF-XQRVVYSFSA-N
MW155.27 g/mol
LogP1.82
Rot. Bonds4

About (Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine

(Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine (PubChem CID 137402014) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine.

Molecular Properties

Compound Name(Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine
PubChem CID137402014
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine
SMILESC#CNC(C/C=C\C)SC
InChIInChI=1S/C8H13NS/c1-4-6-7-8(10-3)9-5-2/h2,4,6,8-9H,7H2,1,3H3/b6-4-
InChIKeyJKPHBWOSRXJYQF-XQRVVYSFSA-N
XLogP1.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine?
The IUPAC name of (Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine (CID 137402014) is (Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine.
What is the SMILES notation for (Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine?
The canonical SMILES for (Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine is C#CNC(C/C=C\C)SC.
What is the InChIKey of (Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine?
The InChIKey is JKPHBWOSRXJYQF-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H13NS/c1-4-6-7-8(10-3)9-5-2/h2,4,6,8-9H,7H2,1,3H3/b6-4-.
What are the key properties of (Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine?
(Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine has a molecular weight of 155.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-ethynyl-1-methylsulfanylpent-3-en-1-amine is sourced from PubChem (CID 137402014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).