2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid

C13H16N2O2S — CID 57115338

IUPAC2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid
SMILESCc1cccc(N(CCC#N)C(CS)C(=O)O)c1
InChIInChI=1S/C13H16N2O2S/c1-10-4-2-5-11(8-10)15(7-3-6-14)12(9-18)13(16)17/h2,4-5,8,12,18H,3,7,9H2,1H3,(H,16,17)
InChIKeyDEVDQHUGZQKKHR-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.10
Rot. Bonds6

About 2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid

2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid (PubChem CID 57115338) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid
PubChem CID57115338
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid
SMILESCc1cccc(N(CCC#N)C(CS)C(=O)O)c1
InChIInChI=1S/C13H16N2O2S/c1-10-4-2-5-11(8-10)15(7-3-6-14)12(9-18)13(16)17/h2,4-5,8,12,18H,3,7,9H2,1H3,(H,16,17)
InChIKeyDEVDQHUGZQKKHR-UHFFFAOYSA-N
XLogP2.10
TPSA64.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid (CID 57115338) is 2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid is Cc1cccc(N(CCC#N)C(CS)C(=O)O)c1.
What is the InChIKey of 2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid?
The InChIKey is DEVDQHUGZQKKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-10-4-2-5-11(8-10)15(7-3-6-14)12(9-18)13(16)17/h2,4-5,8,12,18H,3,7,9H2,1H3,(H,16,17).
What are the key properties of 2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid?
2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid has a molecular weight of 264.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 57115338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).