2-aminobut-1-ene-1-thiol

C4H8NS- — CID 146899775

IUPAC2-aminobut-1-ene-1-thiol
SMILESCC/C(N)=[C-]\S
InChIInChI=1S/C4H8NS/c1-2-4(5)3-6/h6H,2,5H2,1H3/q-1
InChIKeyNAYMVPDYWGNQDT-UHFFFAOYSA-N
MW102.18 g/mol
LogP0.93
Rot. Bonds1

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

2-aminobut-1-ene-1-thiol (PubChem CID 146899775) has the molecular formula C4H8NS- and a molecular weight of 102.18 g/mol. Its IUPAC name is 2-aminobut-1-ene-1-thiol.

Molecular Properties

Compound Name2-aminobut-1-ene-1-thiol
PubChem CID146899775
Molecular FormulaC4H8NS-
Molecular Weight102.18 g/mol
Exact Mass102.04
IUPAC Name2-aminobut-1-ene-1-thiol
SMILESCC/C(N)=[C-]\S
InChIInChI=1S/C4H8NS/c1-2-4(5)3-6/h6H,2,5H2,1H3/q-1
InChIKeyNAYMVPDYWGNQDT-UHFFFAOYSA-N
XLogP0.93
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.18
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminobut-1-ene-1-thiol?
The IUPAC name of 2-aminobut-1-ene-1-thiol (CID 146899775) is 2-aminobut-1-ene-1-thiol.
What is the SMILES notation for 2-aminobut-1-ene-1-thiol?
The canonical SMILES for 2-aminobut-1-ene-1-thiol is CC/C(N)=[C-]\S.
What is the InChIKey of 2-aminobut-1-ene-1-thiol?
The InChIKey is NAYMVPDYWGNQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8NS/c1-2-4(5)3-6/h6H,2,5H2,1H3/q-1.
What are the key properties of 2-aminobut-1-ene-1-thiol?
2-aminobut-1-ene-1-thiol has a molecular weight of 102.18 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobut-1-ene-1-thiol is sourced from PubChem (CID 146899775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).