2-methyl-3-(sulfinatoamino)butane

C5H12NO2S- — CID 57315339

IUPAC2-methyl-3-(sulfinatoamino)butane
SMILESCC(C)C(C)NS(=O)[O-]
InChIInChI=1S/C5H13NO2S/c1-4(2)5(3)6-9(7)8/h4-6H,1-3H3,(H,7,8)/p-1
InChIKeyKCNLUQCXWZCZSP-UHFFFAOYSA-M
MW150.22 g/mol
LogP0.41
Rot. Bonds3

About 2-methyl-3-(sulfinatoamino)butane

2-methyl-3-(sulfinatoamino)butane (PubChem CID 57315339) has the molecular formula C5H12NO2S- and a molecular weight of 150.22 g/mol. Its IUPAC name is 2-methyl-3-(sulfinatoamino)butane.

Molecular Properties

Compound Name2-methyl-3-(sulfinatoamino)butane
PubChem CID57315339
Molecular FormulaC5H12NO2S-
Molecular Weight150.22 g/mol
Exact Mass150.06
IUPAC Name2-methyl-3-(sulfinatoamino)butane
SMILESCC(C)C(C)NS(=O)[O-]
InChIInChI=1S/C5H13NO2S/c1-4(2)5(3)6-9(7)8/h4-6H,1-3H3,(H,7,8)/p-1
InChIKeyKCNLUQCXWZCZSP-UHFFFAOYSA-M
XLogP0.41
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 50.41
H-Bond Donors ≤ 51
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 2-methyl-3-(sulfinatoamino)butane?
The IUPAC name of 2-methyl-3-(sulfinatoamino)butane (CID 57315339) is 2-methyl-3-(sulfinatoamino)butane.
What is the SMILES notation for 2-methyl-3-(sulfinatoamino)butane?
The canonical SMILES for 2-methyl-3-(sulfinatoamino)butane is CC(C)C(C)NS(=O)[O-].
What is the InChIKey of 2-methyl-3-(sulfinatoamino)butane?
The InChIKey is KCNLUQCXWZCZSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13NO2S/c1-4(2)5(3)6-9(7)8/h4-6H,1-3H3,(H,7,8)/p-1.
What are the key properties of 2-methyl-3-(sulfinatoamino)butane?
2-methyl-3-(sulfinatoamino)butane has a molecular weight of 150.22 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(sulfinatoamino)butane is sourced from PubChem (CID 57315339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).