2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid

C9H19NO2S — CID 143803317

IUPAC2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid
SMILESCCCCN(C)SC(C)(C)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-5-6-7-10(4)13-9(2,3)8(11)12/h5-7H2,1-4H3,(H,11,12)
InChIKeyFYWRLEMFFMGHSV-UHFFFAOYSA-N
MW205.32 g/mol
LogP2.23
Rot. Bonds6

About 2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid

2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid (PubChem CID 143803317) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid
PubChem CID143803317
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid
SMILESCCCCN(C)SC(C)(C)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-5-6-7-10(4)13-9(2,3)8(11)12/h5-7H2,1-4H3,(H,11,12)
InChIKeyFYWRLEMFFMGHSV-UHFFFAOYSA-N
XLogP2.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[Butyl(methyl)sulfamoyl]-2-methylpropanoic acid
CID 59634323
Butyl(trimethyl)azanium;2,2-dimethylpropanoic acid
CID 87748781
2-Methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid
CID 143803311
2-Methyl-2-[methyl(propan-2-yl)amino]sulfanylpropanoic acid
CID 143803358
4-[(Tert-butyldisulfanyl)-ethylamino]butanoic acid
CID 175718747

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid (CID 143803317) is 2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid is CCCCN(C)SC(C)(C)C(=O)O.
What is the InChIKey of 2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid?
The InChIKey is FYWRLEMFFMGHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-5-6-7-10(4)13-9(2,3)8(11)12/h5-7H2,1-4H3,(H,11,12).
What are the key properties of 2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid?
2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid has a molecular weight of 205.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 143803317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).