2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid

C9H19NO4S — CID 167238179

IUPAC2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid
SMILESCCCCC(C)(CCNS(=O)O)C(=O)O
InChIInChI=1S/C9H19NO4S/c1-3-4-5-9(2,8(11)12)6-7-10-15(13)14/h10H,3-7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyGUMMXYGCUSKKNR-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.38
Rot. Bonds8

About 2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid

2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid (PubChem CID 167238179) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid
PubChem CID167238179
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid
SMILESCCCCC(C)(CCNS(=O)O)C(=O)O
InChIInChI=1S/C9H19NO4S/c1-3-4-5-9(2,8(11)12)6-7-10-15(13)14/h10H,3-7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyGUMMXYGCUSKKNR-UHFFFAOYSA-N
XLogP1.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-2-methylhexanoic acid
CID 15930803
azane;2,6-dibutyl-2,6-dimethylheptanedioic acid
CID 173344121
2-hexyl-2-methyldecanoic acid
CID 86051716
2-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
azanium;2-butyl-2-methylhexadecanoic acid;chloride
CID 161127184
1-(sulfinoamino)tetradecane
CID 57045520
2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid
CID 143517262
2-(8-fluorooctyl)-2-methylpentadecanoic acid
CID 175368880
2-hexyl-2-methyldodecanedioic acid
CID 90370691
6-hydroxy-2-methyl-2-propylhexanoic acid
CID 79426423
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid?
The IUPAC name of 2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid (CID 167238179) is 2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid?
The canonical SMILES for 2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid is CCCCC(C)(CCNS(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid?
The InChIKey is GUMMXYGCUSKKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-3-4-5-9(2,8(11)12)6-7-10-15(13)14/h10H,3-7H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid?
2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid has a molecular weight of 237.32 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid is sourced from PubChem (CID 167238179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).