2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid

C12H17NO2S — CID 63033091

IUPAC2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid
SMILESCNC(CCSc1cccc(C)c1)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-9-4-3-5-10(8-9)16-7-6-11(13-2)12(14)15/h3-5,8,11,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyVBHJWNAEYUNZLU-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.15
Rot. Bonds6

About 2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid

2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid (PubChem CID 63033091) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid
PubChem CID63033091
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid
SMILESCNC(CCSc1cccc(C)c1)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-9-4-3-5-10(8-9)16-7-6-11(13-2)12(14)15/h3-5,8,11,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyVBHJWNAEYUNZLU-UHFFFAOYSA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63034836
2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 55143408
2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid
CID 63099476
2-(methylamino)-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64806432
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
2-(methylamino)-4-(4-methylphenyl)sulfanylbutanamide
CID 63034830
4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63035233
2-amino-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64819222
N-methyl-6-(3-methylphenyl)sulfanylhexan-3-amine
CID 106808414
2-(ethylamino)-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64808532
1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene
CID 165440790
2-(3-methylanilino)-4-methylsulfanylbutanoic acid
CID 60994771

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid?
The IUPAC name of 2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid (CID 63033091) is 2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid is CNC(CCSc1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid?
The InChIKey is VBHJWNAEYUNZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-4-3-5-10(8-9)16-7-6-11(13-2)12(14)15/h3-5,8,11,13H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid?
2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid is sourced from PubChem (CID 63033091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).