2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid

C14H19NO2S — CID 114109718

IUPAC2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid
SMILESCCSc1cccc(NC2CC2CC)c1C(=O)O
InChIInChI=1S/C14H19NO2S/c1-3-9-8-11(9)15-10-6-5-7-12(18-4-2)13(10)14(16)17/h5-7,9,11,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyNFTYXLXCYOQANF-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.71
Rot. Bonds6

About 2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid

2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid (PubChem CID 114109718) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid
PubChem CID114109718
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid
SMILESCCSc1cccc(NC2CC2CC)c1C(=O)O
InChIInChI=1S/C14H19NO2S/c1-3-9-8-11(9)15-10-6-5-7-12(18-4-2)13(10)14(16)17/h5-7,9,11,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyNFTYXLXCYOQANF-UHFFFAOYSA-N
XLogP3.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid?
The IUPAC name of 2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid (CID 114109718) is 2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid.
What is the SMILES notation for 2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid?
The canonical SMILES for 2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid is CCSc1cccc(NC2CC2CC)c1C(=O)O.
What is the InChIKey of 2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid?
The InChIKey is NFTYXLXCYOQANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-3-9-8-11(9)15-10-6-5-7-12(18-4-2)13(10)14(16)17/h5-7,9,11,15H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid?
2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid has a molecular weight of 265.38 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid is sourced from PubChem (CID 114109718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).