O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate

C18H20O3S — CID 122646231

IUPACO-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate
SMILESCC(=S)Oc1cccc(CO)c1COc1ccc(C)cc1C
InChIInChI=1S/C18H20O3S/c1-12-7-8-17(13(2)9-12)20-11-16-15(10-19)5-4-6-18(16)21-14(3)22/h4-9,19H,10-11H2,1-3H3
InChIKeyAYPZBRYBQQZKFL-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.10
Rot. Bonds5

About O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate

O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate (PubChem CID 122646231) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate.

Molecular Properties

Compound NameO-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate
PubChem CID122646231
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC NameO-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate
SMILESCC(=S)Oc1cccc(CO)c1COc1ccc(C)cc1C
InChIInChI=1S/C18H20O3S/c1-12-7-8-17(13(2)9-12)20-11-16-15(10-19)5-4-6-18(16)21-14(3)22/h4-9,19H,10-11H2,1-3H3
InChIKeyAYPZBRYBQQZKFL-UHFFFAOYSA-N
XLogP4.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122646183
[2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate
CID 122646178
O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate
CID 122646248
N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-methylpropanamide
CID 129039032
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate
CID 129038801
[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
CID 122645423
O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646189
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate
CID 129039090
[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 122645867
2-[(2,4-dimethylphenoxy)methyl]-3-ethylaniline
CID 118244149
[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 126602645
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816

Frequently Asked Questions

What is the IUPAC name of O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate?
The IUPAC name of O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate (CID 122646231) is O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate.
What is the SMILES notation for O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate?
The canonical SMILES for O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate is CC(=S)Oc1cccc(CO)c1COc1ccc(C)cc1C.
What is the InChIKey of O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate?
The InChIKey is AYPZBRYBQQZKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-12-7-8-17(13(2)9-12)20-11-16-15(10-19)5-4-6-18(16)21-14(3)22/h4-9,19H,10-11H2,1-3H3.
What are the key properties of O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate?
O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate has a molecular weight of 316.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] ethanethioate is sourced from PubChem (CID 122646231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).