S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate

C13H15ClO2S — CID 169458502

IUPACS-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate
SMILESCOc1ccc(C=CCSC(C)=O)cc1CCl
InChIInChI=1S/C13H15ClO2S/c1-10(15)17-7-3-4-11-5-6-13(16-2)12(8-11)9-14/h3-6,8H,7,9H2,1-2H3
InChIKeyCBCUCIBSDLTYGZ-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.73
Rot. Bonds5

About S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate

S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate (PubChem CID 169458502) has the molecular formula C13H15ClO2S and a molecular weight of 270.78 g/mol. Its IUPAC name is S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate
PubChem CID169458502
Molecular FormulaC13H15ClO2S
Molecular Weight270.78 g/mol
Exact Mass270.05
IUPAC NameS-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate
SMILESCOc1ccc(C=CCSC(C)=O)cc1CCl
InChIInChI=1S/C13H15ClO2S/c1-10(15)17-7-3-4-11-5-6-13(16-2)12(8-11)9-14/h3-6,8H,7,9H2,1-2H3
InChIKeyCBCUCIBSDLTYGZ-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080
3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-en-1-ol
CID 169454426
S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457464
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458371
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458511
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566729
S-[3-(2-chloro-6-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458402
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457664
S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
CID 169456879

Frequently Asked Questions

What is the IUPAC name of S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate (CID 169458502) is S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate is COc1ccc(C=CCSC(C)=O)cc1CCl.
What is the InChIKey of S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate?
The InChIKey is CBCUCIBSDLTYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2S/c1-10(15)17-7-3-4-11-5-6-13(16-2)12(8-11)9-14/h3-6,8H,7,9H2,1-2H3.
What are the key properties of S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate?
S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate has a molecular weight of 270.78 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).