2-methyl-4-(methylamino)butane-1-sulfinate

C6H14NO2S- — CID 122485218

IUPAC2-methyl-4-(methylamino)butane-1-sulfinate
SMILESCNCCC(C)CS(=O)[O-]
InChIInChI=1S/C6H15NO2S/c1-6(3-4-7-2)5-10(8)9/h6-7H,3-5H2,1-2H3,(H,8,9)/p-1
InChIKeyNCRGOIKYIKSPDE-UHFFFAOYSA-M
MW164.25 g/mol
LogP0.11
Rot. Bonds5

About 2-methyl-4-(methylamino)butane-1-sulfinate

2-methyl-4-(methylamino)butane-1-sulfinate (PubChem CID 122485218) has the molecular formula C6H14NO2S- and a molecular weight of 164.25 g/mol. Its IUPAC name is 2-methyl-4-(methylamino)butane-1-sulfinate.

Molecular Properties

Compound Name2-methyl-4-(methylamino)butane-1-sulfinate
PubChem CID122485218
Molecular FormulaC6H14NO2S-
Molecular Weight164.25 g/mol
Exact Mass164.08
IUPAC Name2-methyl-4-(methylamino)butane-1-sulfinate
SMILESCNCCC(C)CS(=O)[O-]
InChIInChI=1S/C6H15NO2S/c1-6(3-4-7-2)5-10(8)9/h6-7H,3-5H2,1-2H3,(H,8,9)/p-1
InChIKeyNCRGOIKYIKSPDE-UHFFFAOYSA-M
XLogP0.11
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isobutyltaurine
CID 19922530
(N-dimethylammonium)butane-1-sulfonate
CID 138404179
4-(Methylamino)butane-1-sulfonyl fluoride
CID 165565351
2-(Butylazaniumyl)ethanesulfonate
CID 2255982
3-Isoamylamino-1-propanesulfonic acid
CID 11195153
3-[(2-Methylbutyl)amino]propane-1-sulfonic acid
CID 16035840
4-(Methylazaniumyl)butane-1-sulfonate
CID 20588932
4-(Methylamino)butane-1-sulfonic acid
CID 20588933
3-methyl-N-(2-methylsulfonylethyl)butan-1-amine
CID 20811828
4-(Ethylamino)-2-methylbutane-1-sulfonic acid
CID 21567378
2-Methyl-3-(methylamino)butane-1-sulfonic acid
CID 57620390
2-(Azetidin-3-yl)propane-2-sulfinate
CID 58348273

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(methylamino)butane-1-sulfinate?
The IUPAC name of 2-methyl-4-(methylamino)butane-1-sulfinate (CID 122485218) is 2-methyl-4-(methylamino)butane-1-sulfinate.
What is the SMILES notation for 2-methyl-4-(methylamino)butane-1-sulfinate?
The canonical SMILES for 2-methyl-4-(methylamino)butane-1-sulfinate is CNCCC(C)CS(=O)[O-].
What is the InChIKey of 2-methyl-4-(methylamino)butane-1-sulfinate?
The InChIKey is NCRGOIKYIKSPDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15NO2S/c1-6(3-4-7-2)5-10(8)9/h6-7H,3-5H2,1-2H3,(H,8,9)/p-1.
What are the key properties of 2-methyl-4-(methylamino)butane-1-sulfinate?
2-methyl-4-(methylamino)butane-1-sulfinate has a molecular weight of 164.25 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(methylamino)butane-1-sulfinate is sourced from PubChem (CID 122485218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).