3-methylphenol thiocyanate

C8H8NOS- — CID 20976814

IUPAC3-methylphenol thiocyanate
SMILESCc1cccc(O)c1.N#C[S-]
InChIInChI=1S/C7H8O.CHNS/c1-6-3-2-4-7(8)5-6;2-1-3/h2-5,8H,1H3;3H/p-1
InChIKeyCQPSIYOPTNHIKR-UHFFFAOYSA-M
MW166.22 g/mol
LogP1.72
Rot. Bonds

About 3-methylphenol thiocyanate

3-methylphenol thiocyanate (PubChem CID 20976814) has the molecular formula C8H8NOS- and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methylphenol thiocyanate.

Molecular Properties

Compound Name3-methylphenol thiocyanate
PubChem CID20976814
Molecular FormulaC8H8NOS-
Molecular Weight166.22 g/mol
Exact Mass166.03
IUPAC Name3-methylphenol thiocyanate
SMILESCc1cccc(O)c1.N#C[S-]
InChIInChI=1S/C7H8O.CHNS/c1-6-3-2-4-7(8)5-6;2-1-3/h2-5,8H,1H3;3H/p-1
InChIKeyCQPSIYOPTNHIKR-UHFFFAOYSA-M
XLogP1.72
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

3-methylphenol
CID 67925627
sodium 3-methylphenol
CID 21278687
carbanide;3-methylphenol;yttrium
CID 161376652
3-methylphenol;sulfuric acid
CID 70180616
cyanic acid;1,3-xylene
CID 174785758
3-methylphenol;naphthalen-1-ol
CID 66623772
bis(4-methylaniline);3-methylphenol
CID 144604707
2,2-dimethylpropane;ethane;3-methylphenol;propane
CID 143588830
3-methylphenol;4-methylphenol;propane
CID 157147188
bis(cyclopenta-1,3-diene);3-methylphenol
CID 67864963
3-methylphenol;pentan-3-one
CID 174814011
bis(acetonitrile);azane;1,3-xylene
CID 70638628

Frequently Asked Questions

What is the IUPAC name of 3-methylphenol thiocyanate?
The IUPAC name of 3-methylphenol thiocyanate (CID 20976814) is 3-methylphenol thiocyanate.
What is the SMILES notation for 3-methylphenol thiocyanate?
The canonical SMILES for 3-methylphenol thiocyanate is Cc1cccc(O)c1.N#C[S-].
What is the InChIKey of 3-methylphenol thiocyanate?
The InChIKey is CQPSIYOPTNHIKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O.CHNS/c1-6-3-2-4-7(8)5-6;2-1-3/h2-5,8H,1H3;3H/p-1.
What are the key properties of 3-methylphenol thiocyanate?
3-methylphenol thiocyanate has a molecular weight of 166.22 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylphenol thiocyanate is sourced from PubChem (CID 20976814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).