methyl 2-amino-3-cyclopentylsulfanylbenzoate

C13H17NO2S — CID 115547626

IUPACmethyl 2-amino-3-cyclopentylsulfanylbenzoate
SMILESCOC(=O)c1cccc(SC2CCCC2)c1N
InChIInChI=1S/C13H17NO2S/c1-16-13(15)10-7-4-8-11(12(10)14)17-9-5-2-3-6-9/h4,7-9H,2-3,5-6,14H2,1H3
InChIKeyOIWHETLPUKMAOT-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.09
Rot. Bonds3

About methyl 2-amino-3-cyclopentylsulfanylbenzoate

methyl 2-amino-3-cyclopentylsulfanylbenzoate (PubChem CID 115547626) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl 2-amino-3-cyclopentylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-cyclopentylsulfanylbenzoate
PubChem CID115547626
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namemethyl 2-amino-3-cyclopentylsulfanylbenzoate
SMILESCOC(=O)c1cccc(SC2CCCC2)c1N
InChIInChI=1S/C13H17NO2S/c1-16-13(15)10-7-4-8-11(12(10)14)17-9-5-2-3-6-9/h4,7-9H,2-3,5-6,14H2,1H3
InChIKeyOIWHETLPUKMAOT-UHFFFAOYSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 113333459
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate
CID 106495160
methyl 2-amino-3-cyclohexyloxybenzoate
CID 113333231
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
methyl 2-amino-3-(1-cyclopentylethylamino)benzoate
CID 113333032
methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
CID 113333426
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate
CID 115547630
methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate
CID 107752994
methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
CID 115547596

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-cyclopentylsulfanylbenzoate?
The IUPAC name of methyl 2-amino-3-cyclopentylsulfanylbenzoate (CID 115547626) is methyl 2-amino-3-cyclopentylsulfanylbenzoate.
What is the SMILES notation for methyl 2-amino-3-cyclopentylsulfanylbenzoate?
The canonical SMILES for methyl 2-amino-3-cyclopentylsulfanylbenzoate is COC(=O)c1cccc(SC2CCCC2)c1N.
What is the InChIKey of methyl 2-amino-3-cyclopentylsulfanylbenzoate?
The InChIKey is OIWHETLPUKMAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-16-13(15)10-7-4-8-11(12(10)14)17-9-5-2-3-6-9/h4,7-9H,2-3,5-6,14H2,1H3.
What are the key properties of methyl 2-amino-3-cyclopentylsulfanylbenzoate?
methyl 2-amino-3-cyclopentylsulfanylbenzoate has a molecular weight of 251.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-cyclopentylsulfanylbenzoate is sourced from PubChem (CID 115547626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).