S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate

C12H14ClNOS — CID 169457210

IUPACS-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(C)c(N)c(Cl)c1
InChIInChI=1S/C12H14ClNOS/c1-8-6-10(7-11(13)12(8)14)4-3-5-16-9(2)15/h3-4,6-7H,5,14H2,1-2H3
InChIKeyHPMHGIRAGUFECC-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.52
Rot. Bonds3

About S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate

S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate (PubChem CID 169457210) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate
PubChem CID169457210
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC NameS-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(C)c(N)c(Cl)c1
InChIInChI=1S/C12H14ClNOS/c1-8-6-10(7-11(13)12(8)14)4-3-5-16-9(2)15/h3-4,6-7H,5,14H2,1-2H3
InChIKeyHPMHGIRAGUFECC-UHFFFAOYSA-N
XLogP3.52
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 53.52
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-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457097
S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
CID 169456879
S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate
CID 170480139
S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate
CID 169457195
S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169457285
S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080
S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457664
S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457809
S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate
CID 169458314
S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate
CID 169456828
S-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457199

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate (CID 169457210) is S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(C)c(N)c(Cl)c1.
What is the InChIKey of S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate?
The InChIKey is HPMHGIRAGUFECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-8-6-10(7-11(13)12(8)14)4-3-5-16-9(2)15/h3-4,6-7H,5,14H2,1-2H3.
What are the key properties of S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate?
S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate has a molecular weight of 255.77 g/mol, XLogP of 3.52, 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-chloro-5-methylphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).