1-nitrobut-1-ene-2-thiol

C4H7NO2S — CID 175323961

IUPAC1-nitrobut-1-ene-2-thiol
SMILESCCC(S)=C[N+](=O)[O-]
InChIInChI=1S/C4H7NO2S/c1-2-4(8)3-5(6)7/h3,8H,2H2,1H3
InChIKeyMHFKENXADCSABE-UHFFFAOYSA-N
MW133.17 g/mol
LogP1.44
Rot. Bonds2

About 1-nitrobut-1-ene-2-thiol

1-nitrobut-1-ene-2-thiol (PubChem CID 175323961) has the molecular formula C4H7NO2S and a molecular weight of 133.17 g/mol. Its IUPAC name is 1-nitrobut-1-ene-2-thiol.

Molecular Properties

Compound Name1-nitrobut-1-ene-2-thiol
PubChem CID175323961
Molecular FormulaC4H7NO2S
Molecular Weight133.17 g/mol
Exact Mass133.02
IUPAC Name1-nitrobut-1-ene-2-thiol
SMILESCCC(S)=C[N+](=O)[O-]
InChIInChI=1S/C4H7NO2S/c1-2-4(8)3-5(6)7/h3,8H,2H2,1H3
InChIKeyMHFKENXADCSABE-UHFFFAOYSA-N
XLogP1.44
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-nitrobut-1-ene-2-thiol?
The IUPAC name of 1-nitrobut-1-ene-2-thiol (CID 175323961) is 1-nitrobut-1-ene-2-thiol.
What is the SMILES notation for 1-nitrobut-1-ene-2-thiol?
The canonical SMILES for 1-nitrobut-1-ene-2-thiol is CCC(S)=C[N+](=O)[O-].
What is the InChIKey of 1-nitrobut-1-ene-2-thiol?
The InChIKey is MHFKENXADCSABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2S/c1-2-4(8)3-5(6)7/h3,8H,2H2,1H3.
What are the key properties of 1-nitrobut-1-ene-2-thiol?
1-nitrobut-1-ene-2-thiol has a molecular weight of 133.17 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrobut-1-ene-2-thiol is sourced from PubChem (CID 175323961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).