2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid

C14H19NO3S — CID 44784956

IUPAC2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
SMILESCc1cccc(C)c1NC(=O)CCCSCC(=O)O
InChIInChI=1S/C14H19NO3S/c1-10-5-3-6-11(2)14(10)15-12(16)7-4-8-19-9-13(17)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNXOOOFHVDMGPPB-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.84
Rot. Bonds7

About 2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid

2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid (PubChem CID 44784956) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
PubChem CID44784956
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
SMILESCc1cccc(C)c1NC(=O)CCCSCC(=O)O
InChIInChI=1S/C14H19NO3S/c1-10-5-3-6-11(2)14(10)15-12(16)7-4-8-19-9-13(17)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNXOOOFHVDMGPPB-UHFFFAOYSA-N
XLogP2.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide
CID 31090336
2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid
CID 43352223
3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide
CID 18289045
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide
CID 31090338
4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide
CID 34503333
4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid
CID 3079018
N-(2,6-dimethylphenyl)-4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfanyl]butanamide
CID 46575207
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001
2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 71878062
4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182530
2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid
CID 63892860

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid?
The IUPAC name of 2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid (CID 44784956) is 2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid is Cc1cccc(C)c1NC(=O)CCCSCC(=O)O.
What is the InChIKey of 2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid?
The InChIKey is NXOOOFHVDMGPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-5-3-6-11(2)14(10)15-12(16)7-4-8-19-9-13(17)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid?
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid has a molecular weight of 281.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid is sourced from PubChem (CID 44784956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).