S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate

C12H15NOS — CID 169456917

IUPACS-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(C)cc1N
InChIInChI=1S/C12H15NOS/c1-9-5-6-11(12(13)8-9)4-3-7-15-10(2)14/h3-6,8H,7,13H2,1-2H3
InChIKeyFZCUNQPYTWZNIL-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.87
Rot. Bonds3

About S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate

S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate (PubChem CID 169456917) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
PubChem CID169456917
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC NameS-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(C)cc1N
InChIInChI=1S/C12H15NOS/c1-9-5-6-11(12(13)8-9)4-3-7-15-10(2)14/h3-6,8H,7,13H2,1-2H3
InChIKeyFZCUNQPYTWZNIL-UHFFFAOYSA-N
XLogP2.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate
CID 170479823
S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169456739
S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate
CID 169457833
S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169458251
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457199
S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457566
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846
S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate
CID 169457195
S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169456711
S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457165
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate (CID 169456917) is S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(C)cc1N.
What is the InChIKey of S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate?
The InChIKey is FZCUNQPYTWZNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-9-5-6-11(12(13)8-9)4-3-7-15-10(2)14/h3-6,8H,7,13H2,1-2H3.
What are the key properties of S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate?
S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate has a molecular weight of 221.32 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).