2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid

C12H17NO3S — CID 66217274

IUPAC2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid
SMILESNCCCSCCOc1ccccc1C(=O)O
InChIInChI=1S/C12H17NO3S/c13-6-3-8-17-9-7-16-11-5-2-1-4-10(11)12(14)15/h1-2,4-5H,3,6-9,13H2,(H,14,15)
InChIKeySFJPMUNBFUHWOE-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.85
Rot. Bonds8

About 2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid

2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid (PubChem CID 66217274) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid
PubChem CID66217274
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid
SMILESNCCCSCCOc1ccccc1C(=O)O
InChIInChI=1S/C12H17NO3S/c13-6-3-8-17-9-7-16-11-5-2-1-4-10(11)12(14)15/h1-2,4-5H,3,6-9,13H2,(H,14,15)
InChIKeySFJPMUNBFUHWOE-UHFFFAOYSA-N
XLogP1.85
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.85
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-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid
CID 66229208
1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone
CID 112768989
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-[3-(cyclopentylmethylsulfanyl)propoxy]benzoic acid
CID 63119953
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-(3-tert-butylsulfanylpropoxy)benzoic acid
CID 55180903
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-pentoxybenzoic acid;hydrochloride
CID 70416265

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid (CID 66217274) is 2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid is NCCCSCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid?
The InChIKey is SFJPMUNBFUHWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c13-6-3-8-17-9-7-16-11-5-2-1-4-10(11)12(14)15/h1-2,4-5H,3,6-9,13H2,(H,14,15).
What are the key properties of 2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid?
2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid is sourced from PubChem (CID 66217274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).