2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol

C8H13NS — CID 6447463

IUPAC2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol
SMILESCC#C/C=C/CNCCS
InChIInChI=1S/C8H13NS/c1-2-3-4-5-6-9-7-8-10/h4-5,9-10H,6-8H2,1H3/b5-4+
InChIKeyGDLYRCQTGQLSKG-SNAWJCMRSA-N
MW155.27 g/mol
LogP1.09
Rot. Bonds4

About 2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol

2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol (PubChem CID 6447463) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol
PubChem CID6447463
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol
SMILESCC#C/C=C/CNCCS
InChIInChI=1S/C8H13NS/c1-2-3-4-5-6-9-7-8-10/h4-5,9-10H,6-8H2,1H3/b5-4+
InChIKeyGDLYRCQTGQLSKG-SNAWJCMRSA-N
XLogP1.09
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol?
The IUPAC name of 2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol (CID 6447463) is 2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol.
What is the SMILES notation for 2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol?
The canonical SMILES for 2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol is CC#C/C=C/CNCCS.
What is the InChIKey of 2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol?
The InChIKey is GDLYRCQTGQLSKG-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13NS/c1-2-3-4-5-6-9-7-8-10/h4-5,9-10H,6-8H2,1H3/b5-4+.
What are the key properties of 2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol?
2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol has a molecular weight of 155.27 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-hex-2-en-4-ynyl]amino]ethanethiol is sourced from PubChem (CID 6447463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).