4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid

C15H21NO2S — CID 114123569

IUPAC4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid
SMILESCCSC1CCC(Nc2ccc(C(=O)O)c(C)c2)C1
InChIInChI=1S/C15H21NO2S/c1-3-19-13-6-4-12(9-13)16-11-5-7-14(15(17)18)10(2)8-11/h5,7-8,12-13,16H,3-4,6,9H2,1-2H3,(H,17,18)
InChIKeyWNSFPEPGJWAFMU-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.78
Rot. Bonds5

About 4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid

4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid (PubChem CID 114123569) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid
PubChem CID114123569
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid
SMILESCCSC1CCC(Nc2ccc(C(=O)O)c(C)c2)C1
InChIInChI=1S/C15H21NO2S/c1-3-19-13-6-4-12(9-13)16-11-5-7-14(15(17)18)10(2)8-11/h5,7-8,12-13,16H,3-4,6,9H2,1-2H3,(H,17,18)
InChIKeyWNSFPEPGJWAFMU-UHFFFAOYSA-N
XLogP3.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid (CID 114123569) is 4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid is CCSC1CCC(Nc2ccc(C(=O)O)c(C)c2)C1.
What is the InChIKey of 4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid?
The InChIKey is WNSFPEPGJWAFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-3-19-13-6-4-12(9-13)16-11-5-7-14(15(17)18)10(2)8-11/h5,7-8,12-13,16H,3-4,6,9H2,1-2H3,(H,17,18).
What are the key properties of 4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid?
4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid has a molecular weight of 279.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 114123569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).