(4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate

C11H13NOS — CID 59113705

IUPAC(4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate
SMILESCc1cc(SC#N)c(C(C)C)cc1O
InChIInChI=1S/C11H13NOS/c1-7(2)9-5-10(13)8(3)4-11(9)14-6-12/h4-5,7,13H,1-3H3
InChIKeyQVTAGNZELREONN-UHFFFAOYSA-N
MW207.30 g/mol
LogP3.40
Rot. Bonds2

About (4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate

(4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate (PubChem CID 59113705) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is (4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate.

Molecular Properties

Compound Name(4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate
PubChem CID59113705
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name(4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate
SMILESCc1cc(SC#N)c(C(C)C)cc1O
InChIInChI=1S/C11H13NOS/c1-7(2)9-5-10(13)8(3)4-11(9)14-6-12/h4-5,7,13H,1-3H3
InChIKeyQVTAGNZELREONN-UHFFFAOYSA-N
XLogP3.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate?
The IUPAC name of (4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate (CID 59113705) is (4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate.
What is the SMILES notation for (4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate?
The canonical SMILES for (4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate is Cc1cc(SC#N)c(C(C)C)cc1O.
What is the InChIKey of (4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate?
The InChIKey is QVTAGNZELREONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-7(2)9-5-10(13)8(3)4-11(9)14-6-12/h4-5,7,13H,1-3H3.
What are the key properties of (4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate?
(4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate has a molecular weight of 207.30 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5-methyl-2-propan-2-ylphenyl) thiocyanate is sourced from PubChem (CID 59113705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).