4-aminobut-2-ene-1-thiol

C4H9NS — CID 54176131

IUPAC4-aminobut-2-ene-1-thiol
SMILESNCC=CCS
InChIInChI=1S/C4H9NS/c5-3-1-2-4-6/h1-2,6H,3-5H2
InChIKeyOYMLZKGFRIRROM-UHFFFAOYSA-N
MW103.19 g/mol
LogP0.43
Rot. Bonds2

About 4-aminobut-2-ene-1-thiol

4-aminobut-2-ene-1-thiol (PubChem CID 54176131) has the molecular formula C4H9NS and a molecular weight of 103.19 g/mol. Its IUPAC name is 4-aminobut-2-ene-1-thiol.

Molecular Properties

Compound Name4-aminobut-2-ene-1-thiol
PubChem CID54176131
Molecular FormulaC4H9NS
Molecular Weight103.19 g/mol
Exact Mass103.05
IUPAC Name4-aminobut-2-ene-1-thiol
SMILESNCC=CCS
InChIInChI=1S/C4H9NS/c5-3-1-2-4-6/h1-2,6H,3-5H2
InChIKeyOYMLZKGFRIRROM-UHFFFAOYSA-N
XLogP0.43
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.19
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminobut-2-ene-1-thiol?
The IUPAC name of 4-aminobut-2-ene-1-thiol (CID 54176131) is 4-aminobut-2-ene-1-thiol.
What is the SMILES notation for 4-aminobut-2-ene-1-thiol?
The canonical SMILES for 4-aminobut-2-ene-1-thiol is NCC=CCS.
What is the InChIKey of 4-aminobut-2-ene-1-thiol?
The InChIKey is OYMLZKGFRIRROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS/c5-3-1-2-4-6/h1-2,6H,3-5H2.
What are the key properties of 4-aminobut-2-ene-1-thiol?
4-aminobut-2-ene-1-thiol has a molecular weight of 103.19 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobut-2-ene-1-thiol is sourced from PubChem (CID 54176131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).