2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid

C12H13NO2S — CID 114420219

IUPAC2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid
SMILESC#CC(C)Nc1cccc(SC)c1C(=O)O
InChIInChI=1S/C12H13NO2S/c1-4-8(2)13-9-6-5-7-10(16-3)11(9)12(14)15/h1,5-8,13H,2-3H3,(H,14,15)
InChIKeyALEOEHMQLKBOAM-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.54
Rot. Bonds4

About 2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid

2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid (PubChem CID 114420219) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid
PubChem CID114420219
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid
SMILESC#CC(C)Nc1cccc(SC)c1C(=O)O
InChIInChI=1S/C12H13NO2S/c1-4-8(2)13-9-6-5-7-10(16-3)11(9)12(14)15/h1,5-8,13H,2-3H3,(H,14,15)
InChIKeyALEOEHMQLKBOAM-UHFFFAOYSA-N
XLogP2.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid
CID 113386089
2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid
CID 113386093
2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid
CID 106137636
2-but-3-ynoxy-6-methylsulfanylbenzoic acid
CID 106795166
2-(but-3-yn-2-ylamino)-5-methylbenzoic acid
CID 114417638
6-(but-3-yn-2-ylamino)pyridine-2-carboxylic acid
CID 114417641
3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid
CID 113416001
2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid
CID 114253919
2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid
CID 113488278
2-fluoro-6-(prop-2-ynylamino)benzoic acid
CID 79522669
3-fluoro-6-methylsulfanylphthalic acid
CID 91881828
2-[(3-methyloxan-4-yl)amino]-6-methylsulfanylbenzoic acid
CID 114241503

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid?
The IUPAC name of 2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid (CID 114420219) is 2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid?
The canonical SMILES for 2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid is C#CC(C)Nc1cccc(SC)c1C(=O)O.
What is the InChIKey of 2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid?
The InChIKey is ALEOEHMQLKBOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-4-8(2)13-9-6-5-7-10(16-3)11(9)12(14)15/h1,5-8,13H,2-3H3,(H,14,15).
What are the key properties of 2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid?
2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid has a molecular weight of 235.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid is sourced from PubChem (CID 114420219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).