methyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate

C13H17NO3S — CID 40703116

IUPACmethyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C13H17NO3S/c1-10-3-5-11(6-4-10)14-12(15)9-18-8-7-13(16)17-2/h3-6H,7-9H2,1-2H3,(H,14,15)
InChIKeyIPQNRIGQKCCQPD-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.23
Rot. Bonds6

About methyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 40703116) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID40703116
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C13H17NO3S/c1-10-3-5-11(6-4-10)14-12(15)9-18-8-7-13(16)17-2/h3-6H,7-9H2,1-2H3,(H,14,15)
InChIKeyIPQNRIGQKCCQPD-UHFFFAOYSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (CID 40703116) is methyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of methyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is IPQNRIGQKCCQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-3-5-11(6-4-10)14-12(15)9-18-8-7-13(16)17-2/h3-6H,7-9H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 267.35 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 40703116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).