(4-methylphenyl) thiocyanate

C8H7NS — CID 1277670

IUPAC(4-methylphenyl) thiocyanate
SMILESCc1ccc(SC#N)cc1
InChIInChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)10-6-9/h2-5H,1H3
InChIKeyVDURJIGQVKMELT-UHFFFAOYSA-N
MW149.22 g/mol
LogP2.57
Rot. Bonds1

About (4-methylphenyl) thiocyanate

(4-methylphenyl) thiocyanate (PubChem CID 1277670) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is (4-methylphenyl) thiocyanate.

Molecular Properties

Compound Name(4-methylphenyl) thiocyanate
PubChem CID1277670
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name(4-methylphenyl) thiocyanate
SMILESCc1ccc(SC#N)cc1
InChIInChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)10-6-9/h2-5H,1H3
InChIKeyVDURJIGQVKMELT-UHFFFAOYSA-N
XLogP2.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylphenyl) thiocyanate?
The IUPAC name of (4-methylphenyl) thiocyanate (CID 1277670) is (4-methylphenyl) thiocyanate.
What is the SMILES notation for (4-methylphenyl) thiocyanate?
The canonical SMILES for (4-methylphenyl) thiocyanate is Cc1ccc(SC#N)cc1.
What is the InChIKey of (4-methylphenyl) thiocyanate?
The InChIKey is VDURJIGQVKMELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)10-6-9/h2-5H,1H3.
What are the key properties of (4-methylphenyl) thiocyanate?
(4-methylphenyl) thiocyanate has a molecular weight of 149.22 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) thiocyanate is sourced from PubChem (CID 1277670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).