1-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane

C6H14N2O3S — CID 175267119

IUPAC1-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane
SMILESCC(CCN(C)S(=O)O)C(N)=O
InChIInChI=1S/C6H14N2O3S/c1-5(6(7)9)3-4-8(2)12(10)11/h5H,3-4H2,1-2H3,(H2,7,9)(H,10,11)
InChIKeyAFCSSBZGGHPWHN-UHFFFAOYSA-N
MW194.26 g/mol
LogP-0.43
Rot. Bonds5

About 1-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane

1-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane (PubChem CID 175267119) has the molecular formula C6H14N2O3S and a molecular weight of 194.26 g/mol. Its IUPAC name is 1-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane.

Molecular Properties

Compound Name1-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane
PubChem CID175267119
Molecular FormulaC6H14N2O3S
Molecular Weight194.26 g/mol
Exact Mass194.07
IUPAC Name1-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane
SMILESCC(CCN(C)S(=O)O)C(N)=O
InChIInChI=1S/C6H14N2O3S/c1-5(6(7)9)3-4-8(2)12(10)11/h5H,3-4H2,1-2H3,(H2,7,9)(H,10,11)
InChIKeyAFCSSBZGGHPWHN-UHFFFAOYSA-N
XLogP-0.43
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane?
The IUPAC name of 1-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane (CID 175267119) is 1-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane.
What is the SMILES notation for 1-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane?
The canonical SMILES for 1-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane is CC(CCN(C)S(=O)O)C(N)=O.
What is the InChIKey of 1-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane?
The InChIKey is AFCSSBZGGHPWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O3S/c1-5(6(7)9)3-4-8(2)12(10)11/h5H,3-4H2,1-2H3,(H2,7,9)(H,10,11).
What are the key properties of 1-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane?
1-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane has a molecular weight of 194.26 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-4-[methyl(sulfino)amino]-1-oxobutane is sourced from PubChem (CID 175267119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).