3-methoxy-4-(sulfinoamino)but-1-yne

C5H9NO3S — CID 91182184

IUPAC3-methoxy-4-(sulfinoamino)but-1-yne
SMILESC#CC(CNS(=O)O)OC
InChIInChI=1S/C5H9NO3S/c1-3-5(9-2)4-6-10(7)8/h1,5-6H,4H2,2H3,(H,7,8)
InChIKeyDBLSPIIYPZTIRY-UHFFFAOYSA-N
MW163.20 g/mol
LogP-0.64
Rot. Bonds4

About 3-methoxy-4-(sulfinoamino)but-1-yne

3-methoxy-4-(sulfinoamino)but-1-yne (PubChem CID 91182184) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 3-methoxy-4-(sulfinoamino)but-1-yne.

Molecular Properties

Compound Name3-methoxy-4-(sulfinoamino)but-1-yne
PubChem CID91182184
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name3-methoxy-4-(sulfinoamino)but-1-yne
SMILESC#CC(CNS(=O)O)OC
InChIInChI=1S/C5H9NO3S/c1-3-5(9-2)4-6-10(7)8/h1,5-6H,4H2,2H3,(H,7,8)
InChIKeyDBLSPIIYPZTIRY-UHFFFAOYSA-N
XLogP-0.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
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-methoxy-4-(sulfinoamino)but-1-yne?
The IUPAC name of 3-methoxy-4-(sulfinoamino)but-1-yne (CID 91182184) is 3-methoxy-4-(sulfinoamino)but-1-yne.
What is the SMILES notation for 3-methoxy-4-(sulfinoamino)but-1-yne?
The canonical SMILES for 3-methoxy-4-(sulfinoamino)but-1-yne is C#CC(CNS(=O)O)OC.
What is the InChIKey of 3-methoxy-4-(sulfinoamino)but-1-yne?
The InChIKey is DBLSPIIYPZTIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-3-5(9-2)4-6-10(7)8/h1,5-6H,4H2,2H3,(H,7,8).
What are the key properties of 3-methoxy-4-(sulfinoamino)but-1-yne?
3-methoxy-4-(sulfinoamino)but-1-yne has a molecular weight of 163.20 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(sulfinoamino)but-1-yne is sourced from PubChem (CID 91182184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).