O-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate

C15H14O2S — CID 18930839

IUPACO-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate
SMILESOCc1ccc(COC(=S)c2ccccc2)cc1
InChIInChI=1S/C15H14O2S/c16-10-12-6-8-13(9-7-12)11-17-15(18)14-4-2-1-3-5-14/h1-9,16H,10-11H2
InChIKeyCJUUNLUZLRVPFA-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.07
Rot. Bonds4

About O-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate

O-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate (PubChem CID 18930839) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is O-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate.

Molecular Properties

Compound NameO-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate
PubChem CID18930839
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC NameO-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate
SMILESOCc1ccc(COC(=S)c2ccccc2)cc1
InChIInChI=1S/C15H14O2S/c16-10-12-6-8-13(9-7-12)11-17-15(18)14-4-2-1-3-5-14/h1-9,16H,10-11H2
InChIKeyCJUUNLUZLRVPFA-UHFFFAOYSA-N
XLogP3.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-N'-phenylmethoxybenzenecarboximidamide
CID 74062145
4-[2-[4-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)-2-phenylethenyl]phenol
CID 175920876
4-(hydroxymethyl)phenol;phenol
CID 141229785
O-benzyl chloromethanethioate
CID 15014336
ethoxy(phenylmethoxy)methanethione
CID 87556980
phenylmethanol;zirconium
CID 18688174
phenylmethanol;tungsten
CID 166544439
phenylmethanol;hydrate
CID 68812705
benzene-1,4-diol;[4-(hydroxymethyl)phenyl]methanol;phenol;phenylmethanol
CID 160554981
1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
CID 155919956
O-benzyl ethanethioate;hydrochloride
CID 140957923
benzyl benzoate
CID 2345

Frequently Asked Questions

What is the IUPAC name of O-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate?
The IUPAC name of O-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate (CID 18930839) is O-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate.
What is the SMILES notation for O-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate?
The canonical SMILES for O-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate is OCc1ccc(COC(=S)c2ccccc2)cc1.
What is the InChIKey of O-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate?
The InChIKey is CJUUNLUZLRVPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c16-10-12-6-8-13(9-7-12)11-17-15(18)14-4-2-1-3-5-14/h1-9,16H,10-11H2.
What are the key properties of O-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate?
O-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate has a molecular weight of 258.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate is sourced from PubChem (CID 18930839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).