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

C11H12ClNOS — CID 169456879

IUPACS-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H12ClNOS/c1-8(14)15-6-2-3-9-4-5-11(13)10(12)7-9/h2-5,7H,6,13H2,1H3
InChIKeyXETUYQHQHPRLOR-UHFFFAOYSA-N
MW241.74 g/mol
LogP3.22
Rot. Bonds3

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

S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate (PubChem CID 169456879) has the molecular formula C11H12ClNOS and a molecular weight of 241.74 g/mol. Its IUPAC name is S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
PubChem CID169456879
Molecular FormulaC11H12ClNOS
Molecular Weight241.74 g/mol
Exact Mass241.03
IUPAC NameS-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H12ClNOS/c1-8(14)15-6-2-3-9-4-5-11(13)10(12)7-9/h2-5,7H,6,13H2,1H3
InChIKeyXETUYQHQHPRLOR-UHFFFAOYSA-N
XLogP3.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 53.22
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-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457210
S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080
ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
CID 169458101
S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457097
S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457664
S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169457285
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate
CID 169456828
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
CID 169456917
tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate
CID 169467176

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate (CID 169456879) is S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(N)c(Cl)c1.
What is the InChIKey of S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate?
The InChIKey is XETUYQHQHPRLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNOS/c1-8(14)15-6-2-3-9-4-5-11(13)10(12)7-9/h2-5,7H,6,13H2,1H3.
What are the key properties of S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate?
S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate has a molecular weight of 241.74 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).