[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate

C18H20O3S — CID 122646282

IUPAC[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate
SMILESCSC(=O)Oc1ccccc1COc1cc(C)c(C)cc1C
InChIInChI=1S/C18H20O3S/c1-12-9-14(3)17(10-13(12)2)20-11-15-7-5-6-8-16(15)21-18(19)22-4/h5-10H,11H2,1-4H3
InChIKeyXQUMVBJVVZEUFE-UHFFFAOYSA-N
MW316.42 g/mol
LogP5.05
Rot. Bonds4

About [2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate

[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate (PubChem CID 122646282) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is [2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate.

Molecular Properties

Compound Name[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate
PubChem CID122646282
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate
SMILESCSC(=O)Oc1ccccc1COc1cc(C)c(C)cc1C
InChIInChI=1S/C18H20O3S/c1-12-9-14(3)17(10-13(12)2)20-11-15-7-5-6-8-16(15)21-18(19)22-4/h5-10H,11H2,1-4H3
InChIKeyXQUMVBJVVZEUFE-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]ethanone
CID 118967399
N-methyl-2-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]acetamide
CID 129039360
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122649133
[2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate
CID 122646070
[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate
CID 122646332
[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate
CID 122646167
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588850
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate
CID 122646132
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645757
[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122649818
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122646159
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate?
The IUPAC name of [2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate (CID 122646282) is [2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate.
What is the SMILES notation for [2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate?
The canonical SMILES for [2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate is CSC(=O)Oc1ccccc1COc1cc(C)c(C)cc1C.
What is the InChIKey of [2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate?
The InChIKey is XQUMVBJVVZEUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-12-9-14(3)17(10-13(12)2)20-11-15-7-5-6-8-16(15)21-18(19)22-4/h5-10H,11H2,1-4H3.
What are the key properties of [2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate?
[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate has a molecular weight of 316.42 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate is sourced from PubChem (CID 122646282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).