3-(sulfinatoamino)but-1-yne

C4H6NO2S- — CID 91026311

IUPAC3-(sulfinatoamino)but-1-yne
SMILESC#CC(C)NS(=O)[O-]
InChIInChI=1S/C4H7NO2S/c1-3-4(2)5-8(6)7/h1,4-5H,2H3,(H,6,7)/p-1
InChIKeyKPOWCLXFYFDSNF-UHFFFAOYSA-M
MW132.16 g/mol
LogP-0.61
Rot. Bonds2

About 3-(sulfinatoamino)but-1-yne

3-(sulfinatoamino)but-1-yne (PubChem CID 91026311) has the molecular formula C4H6NO2S- and a molecular weight of 132.16 g/mol. Its IUPAC name is 3-(sulfinatoamino)but-1-yne.

Molecular Properties

Compound Name3-(sulfinatoamino)but-1-yne
PubChem CID91026311
Molecular FormulaC4H6NO2S-
Molecular Weight132.16 g/mol
Exact Mass132.01
IUPAC Name3-(sulfinatoamino)but-1-yne
SMILESC#CC(C)NS(=O)[O-]
InChIInChI=1S/C4H7NO2S/c1-3-4(2)5-8(6)7/h1,4-5H,2H3,(H,6,7)/p-1
InChIKeyKPOWCLXFYFDSNF-UHFFFAOYSA-M
XLogP-0.61
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(sulfinatoamino)but-1-yne?
The IUPAC name of 3-(sulfinatoamino)but-1-yne (CID 91026311) is 3-(sulfinatoamino)but-1-yne.
What is the SMILES notation for 3-(sulfinatoamino)but-1-yne?
The canonical SMILES for 3-(sulfinatoamino)but-1-yne is C#CC(C)NS(=O)[O-].
What is the InChIKey of 3-(sulfinatoamino)but-1-yne?
The InChIKey is KPOWCLXFYFDSNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7NO2S/c1-3-4(2)5-8(6)7/h1,4-5H,2H3,(H,6,7)/p-1.
What are the key properties of 3-(sulfinatoamino)but-1-yne?
3-(sulfinatoamino)but-1-yne has a molecular weight of 132.16 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(sulfinatoamino)but-1-yne is sourced from PubChem (CID 91026311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).