2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid

C13H19NO3S — CID 66229208

IUPAC2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid
SMILESCC(C)(N)CSCCOc1ccccc1C(=O)O
InChIInChI=1S/C13H19NO3S/c1-13(2,14)9-18-8-7-17-11-6-4-3-5-10(11)12(15)16/h3-6H,7-9,14H2,1-2H3,(H,15,16)
InChIKeyVWELHMQJTKCAFE-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.23
Rot. Bonds7

About 2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid

2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid (PubChem CID 66229208) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid
PubChem CID66229208
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid
SMILESCC(C)(N)CSCCOc1ccccc1C(=O)O
InChIInChI=1S/C13H19NO3S/c1-13(2,14)9-18-8-7-17-11-6-4-3-5-10(11)12(15)16/h3-6H,7-9,14H2,1-2H3,(H,15,16)
InChIKeyVWELHMQJTKCAFE-UHFFFAOYSA-N
XLogP2.23
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid
CID 66217274
2-(3-tert-butylsulfanylpropoxy)benzoic acid
CID 55180903
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-(2-propanoyloxyethoxy)benzoic acid
CID 141005328
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid?
The IUPAC name of 2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid (CID 66229208) is 2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid is CC(C)(N)CSCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid?
The InChIKey is VWELHMQJTKCAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(2,14)9-18-8-7-17-11-6-4-3-5-10(11)12(15)16/h3-6H,7-9,14H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid?
2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 66229208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).