2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid

C13H17NO3S — CID 43352223

IUPAC2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid
SMILESCc1cccc(NC(=O)CCCSCC(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-10-4-2-5-11(8-10)14-12(15)6-3-7-18-9-13(16)17/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,15)(H,16,17)
InChIKeyBQOZNRUUFLAIDG-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.53
Rot. Bonds7

About 2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid

2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid (PubChem CID 43352223) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid
PubChem CID43352223
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid
SMILESCc1cccc(NC(=O)CCCSCC(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-10-4-2-5-11(8-10)14-12(15)6-3-7-18-9-13(16)17/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,15)(H,16,17)
InChIKeyBQOZNRUUFLAIDG-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.53
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

2-methyl-2-[4-(3-methylanilino)-4-oxobutyl]sulfanylpropanoic acid
CID 81228776
4-(2-amino-2-methylpropyl)sulfanyl-N-(3-methylphenyl)butanamide
CID 66220999
4-hydroxy-N-(3-methylphenyl)butanamide
CID 11367548
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(3-methylphenyl)acetamide
CID 40545696
4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182534
N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
N-(3-methylphenyl)-4-oxo-4-phenylbutanamide
CID 7779680
5-(carbamoylamino)-N-(3-methylphenyl)pentanamide
CID 9039147
4-azido-N-(3-methylphenyl)butanamide
CID 61373304
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide
CID 114231287

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid?
The IUPAC name of 2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid (CID 43352223) is 2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid is Cc1cccc(NC(=O)CCCSCC(=O)O)c1.
What is the InChIKey of 2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid?
The InChIKey is BQOZNRUUFLAIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-4-2-5-11(8-10)14-12(15)6-3-7-18-9-13(16)17/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid?
2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid has a molecular weight of 267.35 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid is sourced from PubChem (CID 43352223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).