S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate

C18H19ClO2S — CID 122650100

IUPACS-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate
SMILESCCc1ccc(OCc2c(Cl)cccc2SC(C)=O)c(C)c1
InChIInChI=1S/C18H19ClO2S/c1-4-14-8-9-17(12(2)10-14)21-11-15-16(19)6-5-7-18(15)22-13(3)20/h5-10H,4,11H2,1-3H3
InChIKeyXXJMMDHUTPVSLI-UHFFFAOYSA-N
MW334.87 g/mol
LogP5.43
Rot. Bonds5

About S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate

S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate (PubChem CID 122650100) has the molecular formula C18H19ClO2S and a molecular weight of 334.87 g/mol. Its IUPAC name is S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate
PubChem CID122650100
Molecular FormulaC18H19ClO2S
Molecular Weight334.87 g/mol
Exact Mass334.08
IUPAC NameS-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate
SMILESCCc1ccc(OCc2c(Cl)cccc2SC(C)=O)c(C)c1
InChIInChI=1S/C18H19ClO2S/c1-4-14-8-9-17(12(2)10-14)21-11-15-16(19)6-5-7-18(15)22-13(3)20/h5-10H,4,11H2,1-3H3
InChIKeyXXJMMDHUTPVSLI-UHFFFAOYSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.87
LogP ≤ 55.43
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

[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate
CID 122650086
S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122626847
1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea
CID 126588813
S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate
CID 122646219
S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate
CID 122649579
S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate
CID 122626928
S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate
CID 122649109
S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646314
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649991

Frequently Asked Questions

What is the IUPAC name of S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate?
The IUPAC name of S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate (CID 122650100) is S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate.
What is the SMILES notation for S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate?
The canonical SMILES for S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate is CCc1ccc(OCc2c(Cl)cccc2SC(C)=O)c(C)c1.
What is the InChIKey of S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate?
The InChIKey is XXJMMDHUTPVSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2S/c1-4-14-8-9-17(12(2)10-14)21-11-15-16(19)6-5-7-18(15)22-13(3)20/h5-10H,4,11H2,1-3H3.
What are the key properties of S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate?
S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate has a molecular weight of 334.87 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate is sourced from PubChem (CID 122650100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).