2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid

C14H21NO2S — CID 113386135

IUPAC2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid
SMILESCCSc1cccc(N(CC)C(C)C)c1C(=O)O
InChIInChI=1S/C14H21NO2S/c1-5-15(10(3)4)11-8-7-9-12(18-6-2)13(11)14(16)17/h7-10H,5-6H2,1-4H3,(H,16,17)
InChIKeyDTZVDFJXBXMNRL-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.73
Rot. Bonds6

About 2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid

2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid (PubChem CID 113386135) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid
PubChem CID113386135
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid
SMILESCCSc1cccc(N(CC)C(C)C)c1C(=O)O
InChIInChI=1S/C14H21NO2S/c1-5-15(10(3)4)11-8-7-9-12(18-6-2)13(11)14(16)17/h7-10H,5-6H2,1-4H3,(H,16,17)
InChIKeyDTZVDFJXBXMNRL-UHFFFAOYSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-methylthiophene-2-amido)benzoic acid
CID 750789
2-(thiophen-3-ylmethylamino)benzoic Acid
CID 1939718
4'-[(3-Butyl-1,4-dihydro-5-(methylthio)-4-oxo-1-quinolinyl)-methyl](1,1'-biphenyl)-2-carboxylic acid
CID 19608501
2-[(2-Thienylmethyl)amino]benzoic acid
CID 6472859
2-({2-[Methyl(phenyl)amino]-2-oxoethyl}thio)benzoic acid
CID 671076
2-(Diethylamino)benzoic acid
CID 18935712
Benzoic acid, 2-{[3-(methylthio)phenyl]amino}
CID 53962444
2-(3-Ethylsulfanylanilino)benzoic acid
CID 82254530
2-[Ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid
CID 22621010
2-[1-(2-Fluorophenyl)sulfanylhexadecylamino]benzoic acid
CID 67701906
4-Fluoro-2-thiomorpholin-4-yl-benzoic acid
CID 68806333
2-[(2S)-2-fluorothiomorpholin-4-yl]benzoic acid
CID 69502641

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid?
The IUPAC name of 2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid (CID 113386135) is 2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid.
What is the SMILES notation for 2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid?
The canonical SMILES for 2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid is CCSc1cccc(N(CC)C(C)C)c1C(=O)O.
What is the InChIKey of 2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid?
The InChIKey is DTZVDFJXBXMNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-5-15(10(3)4)11-8-7-9-12(18-6-2)13(11)14(16)17/h7-10H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid?
2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid is sourced from PubChem (CID 113386135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).