methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate

C11H13NO2S — CID 70322833

IUPACmethyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate
SMILESC/C=C(\Sc1ccc(N)cc1)C(=O)OC
InChIInChI=1S/C11H13NO2S/c1-3-10(11(13)14-2)15-9-6-4-8(12)5-7-9/h3-7H,12H2,1-2H3/b10-3-
InChIKeyPZNKZCFRQWJSSE-KMKOMSMNSA-N
MW223.30 g/mol
LogP2.44
Rot. Bonds3

About methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate

methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate (PubChem CID 70322833) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate
PubChem CID70322833
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Namemethyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate
SMILESC/C=C(\Sc1ccc(N)cc1)C(=O)OC
InChIInChI=1S/C11H13NO2S/c1-3-10(11(13)14-2)15-9-6-4-8(12)5-7-9/h3-7H,12H2,1-2H3/b10-3-
InChIKeyPZNKZCFRQWJSSE-KMKOMSMNSA-N
XLogP2.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate?
The IUPAC name of methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate (CID 70322833) is methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate.
What is the SMILES notation for methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate?
The canonical SMILES for methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate is C/C=C(\Sc1ccc(N)cc1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate?
The InChIKey is PZNKZCFRQWJSSE-KMKOMSMNSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-3-10(11(13)14-2)15-9-6-4-8(12)5-7-9/h3-7H,12H2,1-2H3/b10-3-.
What are the key properties of methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate?
methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate has a molecular weight of 223.30 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate is sourced from PubChem (CID 70322833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).