[4-(dihydroxymethyl)phenyl] thiocyanate

C8H7NO2S — CID 88504045

IUPAC[4-(dihydroxymethyl)phenyl] thiocyanate
SMILESN#CSc1ccc(C(O)O)cc1
InChIInChI=1S/C8H7NO2S/c9-5-12-7-3-1-6(2-4-7)8(10)11/h1-4,8,10-11H
InChIKeyPOLBCVRMQUCZOA-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.24
Rot. Bonds2

About [4-(dihydroxymethyl)phenyl] thiocyanate

[4-(dihydroxymethyl)phenyl] thiocyanate (PubChem CID 88504045) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is [4-(dihydroxymethyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-(dihydroxymethyl)phenyl] thiocyanate
PubChem CID88504045
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name[4-(dihydroxymethyl)phenyl] thiocyanate
SMILESN#CSc1ccc(C(O)O)cc1
InChIInChI=1S/C8H7NO2S/c9-5-12-7-3-1-6(2-4-7)8(10)11/h1-4,8,10-11H
InChIKeyPOLBCVRMQUCZOA-UHFFFAOYSA-N
XLogP1.24
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-(Methylsulfanyl)phenyl]methanol
CID 592968
p-(Phenylthio)benzyl alcohol
CID 80593
(4-Methanesulfonylphenyl)methanol
CID 3801026
(4-(Tert-butylsulfanyl)phenyl)methanol
CID 11830367
[4-(2-Hydroxyethyl)phenyl] thiocyanate
CID 44385847
4-((Trifluoromethyl)thio)benzenemethanol
CID 2777870
[4-(Benzylsulfanyl)phenyl]methanol
CID 4349993
(3-Methylsulfanylphenyl)methanol
CID 12255742
{4-[(Difluoromethyl)sulfanyl]phenyl}methanol
CID 39870444
(4-(Propan-2-ylsulfanyl)phenyl)methanol
CID 54216650
[4-(Propylsulfanyl)phenyl]methanol
CID 63812902
(4-((2-Methylpropyl)sulfanyl)phenyl)methanol
CID 63814318

Frequently Asked Questions

What is the IUPAC name of [4-(dihydroxymethyl)phenyl] thiocyanate?
The IUPAC name of [4-(dihydroxymethyl)phenyl] thiocyanate (CID 88504045) is [4-(dihydroxymethyl)phenyl] thiocyanate.
What is the SMILES notation for [4-(dihydroxymethyl)phenyl] thiocyanate?
The canonical SMILES for [4-(dihydroxymethyl)phenyl] thiocyanate is N#CSc1ccc(C(O)O)cc1.
What is the InChIKey of [4-(dihydroxymethyl)phenyl] thiocyanate?
The InChIKey is POLBCVRMQUCZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c9-5-12-7-3-1-6(2-4-7)8(10)11/h1-4,8,10-11H.
What are the key properties of [4-(dihydroxymethyl)phenyl] thiocyanate?
[4-(dihydroxymethyl)phenyl] thiocyanate has a molecular weight of 181.22 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dihydroxymethyl)phenyl] thiocyanate is sourced from PubChem (CID 88504045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).