3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid

C6H14ClNO3S — CID 25054883

IUPAC3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid
SMILESCN(Cl)C(C)(C)CCS(=O)(=O)O
InChIInChI=1S/C6H14ClNO3S/c1-6(2,8(3)7)4-5-12(9,10)11/h4-5H2,1-3H3,(H,9,10,11)
InChIKeyNGKAOXBGOOYDRX-UHFFFAOYSA-N
MW215.70 g/mol
LogP1.13
Rot. Bonds4

About 3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid

3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid (PubChem CID 25054883) has the molecular formula C6H14ClNO3S and a molecular weight of 215.70 g/mol. Its IUPAC name is 3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid.

Molecular Properties

Compound Name3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid
PubChem CID25054883
Molecular FormulaC6H14ClNO3S
Molecular Weight215.70 g/mol
Exact Mass215.04
IUPAC Name3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid
SMILESCN(Cl)C(C)(C)CCS(=O)(=O)O
InChIInChI=1S/C6H14ClNO3S/c1-6(2,8(3)7)4-5-12(9,10)11/h4-5H2,1-3H3,(H,9,10,11)
InChIKeyNGKAOXBGOOYDRX-UHFFFAOYSA-N
XLogP1.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethylbutane-1-sulfonic acid
CID 4293192
8-[3-(dichloroamino)-3-methylbutyl]sulfonyloctane-1-sulfonic acid
CID 54584529
2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid
CID 45268019
2-(dichloroamino)-2-methylpropane-1-sulfonic acid
CID 11708365
3-ethyl-3-sulfanylpentane-1,5-disulfonic acid
CID 175541901
2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid
CID 44814599
sodium;2-(dichloroamino)-2-methylpropane-1-sulfonic acid;hydride
CID 173043495
4-amino-3-carbamothioyl-3-(dimethylamino)-4-sulfanylidenebutane-1-sulfonic acid
CID 134364703
azane;3,3-diethylpentane-1-sulfonic acid
CID 175325645
calcium;ethane-1,2-disulfonic acid;hydride
CID 173073207
2-methyl-2-[methyl(2-methyltetradecan-2-yl)amino]-4-sulfobutanoic acid
CID 150807061
3-amino-3,3-diphosphonopropane-1-sulfonic acid
CID 18756970

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid?
The IUPAC name of 3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid (CID 25054883) is 3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid.
What is the SMILES notation for 3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid?
The canonical SMILES for 3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid is CN(Cl)C(C)(C)CCS(=O)(=O)O.
What is the InChIKey of 3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid?
The InChIKey is NGKAOXBGOOYDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClNO3S/c1-6(2,8(3)7)4-5-12(9,10)11/h4-5H2,1-3H3,(H,9,10,11).
What are the key properties of 3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid?
3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid has a molecular weight of 215.70 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid is sourced from PubChem (CID 25054883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).