3-(4-hydroxy-2-methylphenyl)butyl thiocyanate

C12H15NOS — CID 112717332

IUPAC3-(4-hydroxy-2-methylphenyl)butyl thiocyanate
SMILESCc1cc(O)ccc1C(C)CCSC#N
InChIInChI=1S/C12H15NOS/c1-9(5-6-15-8-13)12-4-3-11(14)7-10(12)2/h3-4,7,9,14H,5-6H2,1-2H3
InChIKeyJDOLTZHECBWHRI-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.41
Rot. Bonds4

About 3-(4-hydroxy-2-methylphenyl)butyl thiocyanate

3-(4-hydroxy-2-methylphenyl)butyl thiocyanate (PubChem CID 112717332) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-(4-hydroxy-2-methylphenyl)butyl thiocyanate.

Molecular Properties

Compound Name3-(4-hydroxy-2-methylphenyl)butyl thiocyanate
PubChem CID112717332
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name3-(4-hydroxy-2-methylphenyl)butyl thiocyanate
SMILESCc1cc(O)ccc1C(C)CCSC#N
InChIInChI=1S/C12H15NOS/c1-9(5-6-15-8-13)12-4-3-11(14)7-10(12)2/h3-4,7,9,14H,5-6H2,1-2H3
InChIKeyJDOLTZHECBWHRI-UHFFFAOYSA-N
XLogP3.41
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-methyl-4-phenoxyphenyl)butyl thiocyanate
CID 112719113
4-butan-2-yl-3-methylphenol
CID 21413615
4-(1-iodopropan-2-yl)-3-methylphenol
CID 122668073
3-(2,5-diethylphenyl)butyl thiocyanate
CID 112717069
3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate
CID 112719500
3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate
CID 112717036
3-(2,3-dichlorophenyl)butyl thiocyanate
CID 112717515
3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate
CID 112718719
3-(3,4-diethoxyphenyl)butyl thiocyanate
CID 112717384
3-(4-fluorophenyl)butyl thiocyanate
CID 112718460
3-(2,3,6-trimethyl-4-propoxyphenyl)butyl thiocyanate
CID 112719322
4-[(1S)-1-amino-2-methylpropyl]-3-methylphenol
CID 55254730

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-methylphenyl)butyl thiocyanate?
The IUPAC name of 3-(4-hydroxy-2-methylphenyl)butyl thiocyanate (CID 112717332) is 3-(4-hydroxy-2-methylphenyl)butyl thiocyanate.
What is the SMILES notation for 3-(4-hydroxy-2-methylphenyl)butyl thiocyanate?
The canonical SMILES for 3-(4-hydroxy-2-methylphenyl)butyl thiocyanate is Cc1cc(O)ccc1C(C)CCSC#N.
What is the InChIKey of 3-(4-hydroxy-2-methylphenyl)butyl thiocyanate?
The InChIKey is JDOLTZHECBWHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-9(5-6-15-8-13)12-4-3-11(14)7-10(12)2/h3-4,7,9,14H,5-6H2,1-2H3.
What are the key properties of 3-(4-hydroxy-2-methylphenyl)butyl thiocyanate?
3-(4-hydroxy-2-methylphenyl)butyl thiocyanate has a molecular weight of 221.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-methylphenyl)butyl thiocyanate is sourced from PubChem (CID 112717332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).