2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid

C13H17NO2S — CID 63119610

IUPAC2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid
SMILESNc1ccc(SCC2CCCC2)cc1C(=O)O
InChIInChI=1S/C13H17NO2S/c14-12-6-5-10(7-11(12)13(15)16)17-8-9-3-1-2-4-9/h5-7,9H,1-4,8,14H2,(H,15,16)
InChIKeyLNVVFBCBLRJTAJ-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.25
Rot. Bonds4

About 2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid

2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid (PubChem CID 63119610) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid
PubChem CID63119610
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid
SMILESNc1ccc(SCC2CCCC2)cc1C(=O)O
InChIInChI=1S/C13H17NO2S/c14-12-6-5-10(7-11(12)13(15)16)17-8-9-3-1-2-4-9/h5-7,9H,1-4,8,14H2,(H,15,16)
InChIKeyLNVVFBCBLRJTAJ-UHFFFAOYSA-N
XLogP3.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopentylmethylsulfanyl)-2-methylaniline
CID 63119416
4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine
CID 20532843
2-amino-5-(oxolan-2-ylmethylsulfanyl)benzamide
CID 106495136
6-chloro-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylic acid
CID 55184363
4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid
CID 21273771
2-amino-5-(2-cyclobutylethoxy)benzoic acid
CID 106203443
2-amino-5-cyclohexylsulfanylbenzamide
CID 55136321
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
ethyl 2-amino-5-cyclopentylsulfanylbenzoate
CID 63115514
2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid
CID 107529025
2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 113419748
2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79613338

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid?
The IUPAC name of 2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid (CID 63119610) is 2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid?
The canonical SMILES for 2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid is Nc1ccc(SCC2CCCC2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid?
The InChIKey is LNVVFBCBLRJTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c14-12-6-5-10(7-11(12)13(15)16)17-8-9-3-1-2-4-9/h5-7,9H,1-4,8,14H2,(H,15,16).
What are the key properties of 2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid?
2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid has a molecular weight of 251.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 63119610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).