1-(sulfinoamino)oxybut-2-yne

C4H7NO3S — CID 91242606

IUPAC1-(sulfinoamino)oxybut-2-yne
SMILESCC#CCONS(=O)O
InChIInChI=1S/C4H7NO3S/c1-2-3-4-8-5-9(6)7/h5H,4H2,1H3,(H,6,7)
InChIKeyIWQBVTWEBQADAX-UHFFFAOYSA-N
MW149.17 g/mol
LogP-0.33
Rot. Bonds3

About 1-(sulfinoamino)oxybut-2-yne

1-(sulfinoamino)oxybut-2-yne (PubChem CID 91242606) has the molecular formula C4H7NO3S and a molecular weight of 149.17 g/mol. Its IUPAC name is 1-(sulfinoamino)oxybut-2-yne.

Molecular Properties

Compound Name1-(sulfinoamino)oxybut-2-yne
PubChem CID91242606
Molecular FormulaC4H7NO3S
Molecular Weight149.17 g/mol
Exact Mass149.01
IUPAC Name1-(sulfinoamino)oxybut-2-yne
SMILESCC#CCONS(=O)O
InChIInChI=1S/C4H7NO3S/c1-2-3-4-8-5-9(6)7/h5H,4H2,1H3,(H,6,7)
InChIKeyIWQBVTWEBQADAX-UHFFFAOYSA-N
XLogP-0.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(sulfinoamino)oxybut-2-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(sulfinoamino)oxybut-2-yne?
The IUPAC name of 1-(sulfinoamino)oxybut-2-yne (CID 91242606) is 1-(sulfinoamino)oxybut-2-yne.
What is the SMILES notation for 1-(sulfinoamino)oxybut-2-yne?
The canonical SMILES for 1-(sulfinoamino)oxybut-2-yne is CC#CCONS(=O)O.
What is the InChIKey of 1-(sulfinoamino)oxybut-2-yne?
The InChIKey is IWQBVTWEBQADAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3S/c1-2-3-4-8-5-9(6)7/h5H,4H2,1H3,(H,6,7).
What are the key properties of 1-(sulfinoamino)oxybut-2-yne?
1-(sulfinoamino)oxybut-2-yne has a molecular weight of 149.17 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(sulfinoamino)oxybut-2-yne is sourced from PubChem (CID 91242606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).