S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate

C21H24O2S — CID 122646349

IUPACS-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate
SMILESCC(=O)Sc1cccc(C2CC2)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C21H24O2S/c1-13-10-15(3)20(11-14(13)2)23-12-19-18(17-8-9-17)6-5-7-21(19)24-16(4)22/h5-7,10-11,17H,8-9,12H2,1-4H3
InChIKeyANVVCQKSAGXNIL-UHFFFAOYSA-N
MW340.49 g/mol
LogP5.71
Rot. Bonds5

About S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate

S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate (PubChem CID 122646349) has the molecular formula C21H24O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate
PubChem CID122646349
Molecular FormulaC21H24O2S
Molecular Weight340.49 g/mol
Exact Mass340.15
IUPAC NameS-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate
SMILESCC(=O)Sc1cccc(C2CC2)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C21H24O2S/c1-13-10-15(3)20(11-14(13)2)23-12-19-18(17-8-9-17)6-5-7-21(19)24-16(4)22/h5-7,10-11,17H,8-9,12H2,1-4H3
InChIKeyANVVCQKSAGXNIL-UHFFFAOYSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.71
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-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate
CID 122626928
S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate
CID 122649579
1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
CID 129039023
3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide
CID 121367519
N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039138
S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate
CID 122646219
[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645686
S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646314
N-[3-cyclopropyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126588218
[3-cyclopropyl-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649191
S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate
CID 122650100
methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
CID 121367539

Frequently Asked Questions

What is the IUPAC name of S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate?
The IUPAC name of S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate (CID 122646349) is S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate.
What is the SMILES notation for S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate?
The canonical SMILES for S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate is CC(=O)Sc1cccc(C2CC2)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate?
The InChIKey is ANVVCQKSAGXNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2S/c1-13-10-15(3)20(11-14(13)2)23-12-19-18(17-8-9-17)6-5-7-21(19)24-16(4)22/h5-7,10-11,17H,8-9,12H2,1-4H3.
What are the key properties of S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate?
S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate has a molecular weight of 340.49 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate is sourced from PubChem (CID 122646349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).