S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate

C22H26O2S — CID 122626928

IUPACS-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate
SMILESCCC(=O)Sc1cccc(C2CC2)c1COc1ccc(CC)cc1C
InChIInChI=1S/C22H26O2S/c1-4-16-9-12-20(15(3)13-16)24-14-19-18(17-10-11-17)7-6-8-21(19)25-22(23)5-2/h6-9,12-13,17H,4-5,10-11,14H2,1-3H3
InChIKeyIUWVZXVESIAUPX-UHFFFAOYSA-N
MW354.52 g/mol
LogP6.04
Rot. Bonds7

About S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate

S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate (PubChem CID 122626928) has the molecular formula C22H26O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate.

Molecular Properties

Compound NameS-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate
PubChem CID122626928
Molecular FormulaC22H26O2S
Molecular Weight354.52 g/mol
Exact Mass354.17
IUPAC NameS-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate
SMILESCCC(=O)Sc1cccc(C2CC2)c1COc1ccc(CC)cc1C
InChIInChI=1S/C22H26O2S/c1-4-16-9-12-20(15(3)13-16)24-14-19-18(17-10-11-17)7-6-8-21(19)25-22(23)5-2/h6-9,12-13,17H,4-5,10-11,14H2,1-3H3
InChIKeyIUWVZXVESIAUPX-UHFFFAOYSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 56.04
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-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate
CID 122646349
S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate
CID 122650100
N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126589180
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
S-methyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126515841
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626838
ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
CID 121367560
difluoromethyl N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126589148
1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
CID 126515595
methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
CID 121367539
S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate
CID 122649109

Frequently Asked Questions

What is the IUPAC name of S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate?
The IUPAC name of S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate (CID 122626928) is S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate.
What is the SMILES notation for S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate?
The canonical SMILES for S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate is CCC(=O)Sc1cccc(C2CC2)c1COc1ccc(CC)cc1C.
What is the InChIKey of S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate?
The InChIKey is IUWVZXVESIAUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2S/c1-4-16-9-12-20(15(3)13-16)24-14-19-18(17-10-11-17)7-6-8-21(19)25-22(23)5-2/h6-9,12-13,17H,4-5,10-11,14H2,1-3H3.
What are the key properties of S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate?
S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate has a molecular weight of 354.52 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate is sourced from PubChem (CID 122626928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).