O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate

C20H24O2S2 — CID 122646374

IUPACO-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate
SMILESCCC(=S)Oc1cccc(CS)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C20H24O2S2/c1-5-20(24)22-18-8-6-7-16(12-23)17(18)11-21-19-10-14(3)13(2)9-15(19)4/h6-10,23H,5,11-12H2,1-4H3
InChIKeyOVNHABVFGDCYRS-UHFFFAOYSA-N
MW360.54 g/mol
LogP5.74
Rot. Bonds6

About O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate

O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate (PubChem CID 122646374) has the molecular formula C20H24O2S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate.

Molecular Properties

Compound NameO-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate
PubChem CID122646374
Molecular FormulaC20H24O2S2
Molecular Weight360.54 g/mol
Exact Mass360.12
IUPAC NameO-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate
SMILESCCC(=S)Oc1cccc(CS)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C20H24O2S2/c1-5-20(24)22-18-8-6-7-16(12-23)17(18)11-21-19-10-14(3)13(2)9-15(19)4/h6-10,23H,5,11-12H2,1-4H3
InChIKeyOVNHABVFGDCYRS-UHFFFAOYSA-N
XLogP5.74
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate
CID 122646332
[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
CID 122646281
[2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate
CID 122646178
O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate
CID 122646248
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645764
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
CID 122646268
O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646306
O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate
CID 122626580
[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 126602645
[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646112
3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride
CID 121367485
O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038535

Frequently Asked Questions

What is the IUPAC name of O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate?
The IUPAC name of O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate (CID 122646374) is O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate.
What is the SMILES notation for O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate?
The canonical SMILES for O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate is CCC(=S)Oc1cccc(CS)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate?
The InChIKey is OVNHABVFGDCYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2S2/c1-5-20(24)22-18-8-6-7-16(12-23)17(18)11-21-19-10-14(3)13(2)9-15(19)4/h6-10,23H,5,11-12H2,1-4H3.
What are the key properties of O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate?
O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate has a molecular weight of 360.54 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate is sourced from PubChem (CID 122646374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).