S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate

C12H10ClNOS — CID 169457201

IUPACS-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(C#N)ccc1Cl
InChIInChI=1S/C12H10ClNOS/c1-9(15)16-6-2-3-11-7-10(8-14)4-5-12(11)13/h2-5,7H,6H2,1H3
InChIKeyJUKNQTLFYMDBNB-UHFFFAOYSA-N
MW251.74 g/mol
LogP3.50
Rot. Bonds3

About S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate

S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate (PubChem CID 169457201) has the molecular formula C12H10ClNOS and a molecular weight of 251.74 g/mol. Its IUPAC name is S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate
PubChem CID169457201
Molecular FormulaC12H10ClNOS
Molecular Weight251.74 g/mol
Exact Mass251.02
IUPAC NameS-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(C#N)ccc1Cl
InChIInChI=1S/C12H10ClNOS/c1-9(15)16-6-2-3-11-7-10(8-14)4-5-12(11)13/h2-5,7H,6H2,1H3
InChIKeyJUKNQTLFYMDBNB-UHFFFAOYSA-N
XLogP3.50
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2-chloro-4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457203
S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169456909
4-chloro-3-(3-chloroprop-1-enyl)benzonitrile
CID 169477329
S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457165
3-(3-azidoprop-1-enyl)-4-chlorobenzonitrile
CID 169461741
S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457220
2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid
CID 169457724
S-[3-(2-cyano-3-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457216
S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457664
S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
CID 170480115
S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169457138
2-[2-(3-acetylsulfanylprop-1-enyl)-5-chlorophenyl]acetic acid
CID 169457725

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate (CID 169457201) is S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(C#N)ccc1Cl.
What is the InChIKey of S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate?
The InChIKey is JUKNQTLFYMDBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNOS/c1-9(15)16-6-2-3-11-7-10(8-14)4-5-12(11)13/h2-5,7H,6H2,1H3.
What are the key properties of S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate?
S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate has a molecular weight of 251.74 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).