1-aminobut-2-ene-1-thiol

C4H9NS — CID 56993500

IUPAC1-aminobut-2-ene-1-thiol
SMILESCC=CC(N)S
InChIInChI=1S/C4H9NS/c1-2-3-4(5)6/h2-4,6H,5H2,1H3
InChIKeyUPLNUPNVXNXELI-UHFFFAOYSA-N
MW103.19 g/mol
LogP0.78
Rot. Bonds1

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

1-aminobut-2-ene-1-thiol (PubChem CID 56993500) has the molecular formula C4H9NS and a molecular weight of 103.19 g/mol. Its IUPAC name is 1-aminobut-2-ene-1-thiol.

Molecular Properties

Compound Name1-aminobut-2-ene-1-thiol
PubChem CID56993500
Molecular FormulaC4H9NS
Molecular Weight103.19 g/mol
Exact Mass103.05
IUPAC Name1-aminobut-2-ene-1-thiol
SMILESCC=CC(N)S
InChIInChI=1S/C4H9NS/c1-2-3-4(5)6/h2-4,6H,5H2,1H3
InChIKeyUPLNUPNVXNXELI-UHFFFAOYSA-N
XLogP0.78
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.19
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-aminobut-2-ene-1-thiol?
The IUPAC name of 1-aminobut-2-ene-1-thiol (CID 56993500) is 1-aminobut-2-ene-1-thiol.
What is the SMILES notation for 1-aminobut-2-ene-1-thiol?
The canonical SMILES for 1-aminobut-2-ene-1-thiol is CC=CC(N)S.
What is the InChIKey of 1-aminobut-2-ene-1-thiol?
The InChIKey is UPLNUPNVXNXELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS/c1-2-3-4(5)6/h2-4,6H,5H2,1H3.
What are the key properties of 1-aminobut-2-ene-1-thiol?
1-aminobut-2-ene-1-thiol has a molecular weight of 103.19 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobut-2-ene-1-thiol is sourced from PubChem (CID 56993500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).