4-isothiocyanato-3,5-dimethylphenol

C9H9NOS — CID 53434940

IUPAC4-isothiocyanato-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1N=C=S
InChIInChI=1S/C9H9NOS/c1-6-3-8(11)4-7(2)9(6)10-5-12/h3-4,11H,1-2H3
InChIKeyCEUCLBRTBJPLGR-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.74
Rot. Bonds1

About 4-isothiocyanato-3,5-dimethylphenol

4-isothiocyanato-3,5-dimethylphenol (PubChem CID 53434940) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 4-isothiocyanato-3,5-dimethylphenol.

Molecular Properties

Compound Name4-isothiocyanato-3,5-dimethylphenol
PubChem CID53434940
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name4-isothiocyanato-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1N=C=S
InChIInChI=1S/C9H9NOS/c1-6-3-8(11)4-7(2)9(6)10-5-12/h3-4,11H,1-2H3
InChIKeyCEUCLBRTBJPLGR-UHFFFAOYSA-N
XLogP2.74
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-3,5-dimethylphenol?
The IUPAC name of 4-isothiocyanato-3,5-dimethylphenol (CID 53434940) is 4-isothiocyanato-3,5-dimethylphenol.
What is the SMILES notation for 4-isothiocyanato-3,5-dimethylphenol?
The canonical SMILES for 4-isothiocyanato-3,5-dimethylphenol is Cc1cc(O)cc(C)c1N=C=S.
What is the InChIKey of 4-isothiocyanato-3,5-dimethylphenol?
The InChIKey is CEUCLBRTBJPLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-6-3-8(11)4-7(2)9(6)10-5-12/h3-4,11H,1-2H3.
What are the key properties of 4-isothiocyanato-3,5-dimethylphenol?
4-isothiocyanato-3,5-dimethylphenol has a molecular weight of 179.24 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-3,5-dimethylphenol is sourced from PubChem (CID 53434940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).