O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate

C18H20O2S — CID 122646248

IUPACO-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate
SMILESCCC(=S)Oc1ccccc1COc1ccc(C)cc1C
InChIInChI=1S/C18H20O2S/c1-4-18(21)20-17-8-6-5-7-15(17)12-19-16-10-9-13(2)11-14(16)3/h5-11H,4,12H2,1-3H3
InChIKeyDNWPSEGODMFAKE-UHFFFAOYSA-N
MW300.42 g/mol
LogP5.00
Rot. Bonds5

About O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate

O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate (PubChem CID 122646248) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate.

Molecular Properties

Compound NameO-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate
PubChem CID122646248
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC NameO-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate
SMILESCCC(=S)Oc1ccccc1COc1ccc(C)cc1C
InChIInChI=1S/C18H20O2S/c1-4-18(21)20-17-8-6-5-7-15(17)12-19-16-10-9-13(2)11-14(16)3/h5-11H,4,12H2,1-3H3
InChIKeyDNWPSEGODMFAKE-UHFFFAOYSA-N
XLogP5.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646189
2-[(2,4-dimethylphenoxy)methyl]benzenethiol
CID 54329729
O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate
CID 122646231
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129038738
2-[(2,4-dimethylphenoxy)methyl]benzaldehyde
CID 19879846
2-[(2,4-dimethylphenoxy)methyl]benzohydrazide
CID 63576319
O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate
CID 122646374
1,4-dimethyl-2-[(2-methylphenoxy)methyl]benzene
CID 60627928
[2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate
CID 54211670
O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate
CID 122626580
N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039770
O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122646183

Frequently Asked Questions

What is the IUPAC name of O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate?
The IUPAC name of O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate (CID 122646248) is O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate.
What is the SMILES notation for O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate?
The canonical SMILES for O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate is CCC(=S)Oc1ccccc1COc1ccc(C)cc1C.
What is the InChIKey of O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate?
The InChIKey is DNWPSEGODMFAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-4-18(21)20-17-8-6-5-7-15(17)12-19-16-10-9-13(2)11-14(16)3/h5-11H,4,12H2,1-3H3.
What are the key properties of O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate?
O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate has a molecular weight of 300.42 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate is sourced from PubChem (CID 122646248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).