1-[methyl(sulfinato)amino]-1-oxobutane

C5H10NO3S- — CID 91447373

IUPAC1-[methyl(sulfinato)amino]-1-oxobutane
SMILESCCCC(=O)N(C)S(=O)[O-]
InChIInChI=1S/C5H11NO3S/c1-3-4-5(7)6(2)10(8)9/h3-4H2,1-2H3,(H,8,9)/p-1
InChIKeyQVAHOPQRJCSEOT-UHFFFAOYSA-M
MW164.21 g/mol
LogP0.04
Rot. Bonds3

About 1-[methyl(sulfinato)amino]-1-oxobutane

1-[methyl(sulfinato)amino]-1-oxobutane (PubChem CID 91447373) has the molecular formula C5H10NO3S- and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-[methyl(sulfinato)amino]-1-oxobutane.

Molecular Properties

Compound Name1-[methyl(sulfinato)amino]-1-oxobutane
PubChem CID91447373
Molecular FormulaC5H10NO3S-
Molecular Weight164.21 g/mol
Exact Mass164.04
IUPAC Name1-[methyl(sulfinato)amino]-1-oxobutane
SMILESCCCC(=O)N(C)S(=O)[O-]
InChIInChI=1S/C5H11NO3S/c1-3-4-5(7)6(2)10(8)9/h3-4H2,1-2H3,(H,8,9)/p-1
InChIKeyQVAHOPQRJCSEOT-UHFFFAOYSA-M
XLogP0.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl(sulfinato)amino]-1-oxobutane?
The IUPAC name of 1-[methyl(sulfinato)amino]-1-oxobutane (CID 91447373) is 1-[methyl(sulfinato)amino]-1-oxobutane.
What is the SMILES notation for 1-[methyl(sulfinato)amino]-1-oxobutane?
The canonical SMILES for 1-[methyl(sulfinato)amino]-1-oxobutane is CCCC(=O)N(C)S(=O)[O-].
What is the InChIKey of 1-[methyl(sulfinato)amino]-1-oxobutane?
The InChIKey is QVAHOPQRJCSEOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO3S/c1-3-4-5(7)6(2)10(8)9/h3-4H2,1-2H3,(H,8,9)/p-1.
What are the key properties of 1-[methyl(sulfinato)amino]-1-oxobutane?
1-[methyl(sulfinato)amino]-1-oxobutane has a molecular weight of 164.21 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(sulfinato)amino]-1-oxobutane is sourced from PubChem (CID 91447373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).