4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride

C9H12ClNO2S — CID 174768545

IUPAC4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride
SMILESCl.NCCSc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H11NO2S.ClH/c10-5-6-13-8-3-1-7(2-4-8)9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H
InChIKeyADUJQYIOCIKLJD-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.86
Rot. Bonds4

About 4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride

4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride (PubChem CID 174768545) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is 4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride
PubChem CID174768545
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride
SMILESCl.NCCSc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H11NO2S.ClH/c10-5-6-13-8-3-1-7(2-4-8)9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H
InChIKeyADUJQYIOCIKLJD-UHFFFAOYSA-N
XLogP1.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(2-acetamidoethylsulfanyl)benzoic acid
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4-(4-butylsulfanylphenyl)benzoic acid
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4-(3-phenylpropylsulfanyl)benzoic acid
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4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
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4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
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4-[(2,5-difluorophenyl)methylsulfanyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride?
The IUPAC name of 4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride (CID 174768545) is 4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride.
What is the SMILES notation for 4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride?
The canonical SMILES for 4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride is Cl.NCCSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride?
The InChIKey is ADUJQYIOCIKLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S.ClH/c10-5-6-13-8-3-1-7(2-4-8)9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H.
What are the key properties of 4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride?
4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride has a molecular weight of 233.72 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride is sourced from PubChem (CID 174768545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).