3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate

C12H15NO2S — CID 112717036

IUPAC3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate
SMILESCC(CCSC#N)c1ccc(O)c(CO)c1
InChIInChI=1S/C12H15NO2S/c1-9(4-5-16-8-13)10-2-3-12(15)11(6-10)7-14/h2-3,6,9,14-15H,4-5,7H2,1H3
InChIKeyZKQFTMNZBRBDMS-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.59
Rot. Bonds5

About 3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate

3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate (PubChem CID 112717036) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate.

Molecular Properties

Compound Name3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate
PubChem CID112717036
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate
SMILESCC(CCSC#N)c1ccc(O)c(CO)c1
InChIInChI=1S/C12H15NO2S/c1-9(4-5-16-8-13)10-2-3-12(15)11(6-10)7-14/h2-3,6,9,14-15H,4-5,7H2,1H3
InChIKeyZKQFTMNZBRBDMS-UHFFFAOYSA-N
XLogP2.59
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)butyl thiocyanate
CID 112718460
3-(3,4-diethoxyphenyl)butyl thiocyanate
CID 112717384
3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate
CID 112717744
3-(4-nitrophenyl)butyl thiocyanate
CID 112717782
3-(4-phenoxyphenyl)butyl thiocyanate
CID 112719261
3-(2,5-diethylphenyl)butyl thiocyanate
CID 112717069
2-(hydroxymethyl)-4-[5-(4-hydroxyphenyl)hexan-3-yl]phenol
CID 23391465
4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol
CID 83920854
5-(4-aminobutan-2-yl)-2-hydroxybenzonitrile
CID 84771517
4-[ethoxy(hydroxy)methyl]-2-(hydroxymethyl)phenol
CID 59700313
4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol
CID 58173642
4-butan-2-yl-2-(methoxymethyl)phenol;ethane
CID 145144521

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate?
The IUPAC name of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate (CID 112717036) is 3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate.
What is the SMILES notation for 3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate?
The canonical SMILES for 3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate is CC(CCSC#N)c1ccc(O)c(CO)c1.
What is the InChIKey of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate?
The InChIKey is ZKQFTMNZBRBDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9(4-5-16-8-13)10-2-3-12(15)11(6-10)7-14/h2-3,6,9,14-15H,4-5,7H2,1H3.
What are the key properties of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate?
3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate has a molecular weight of 237.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate is sourced from PubChem (CID 112717036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).