(2-methylphenyl)methyl thiocyanate

C9H9NS — CID 2753148

IUPAC(2-methylphenyl)methyl thiocyanate
SMILESCc1ccccc1CSC#N
InChIInChI=1S/C9H9NS/c1-8-4-2-3-5-9(8)6-11-7-10/h2-5H,6H2,1H3
InChIKeyTXIRPFGRGWWMSB-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.71
Rot. Bonds2

About (2-methylphenyl)methyl thiocyanate

(2-methylphenyl)methyl thiocyanate (PubChem CID 2753148) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is (2-methylphenyl)methyl thiocyanate.

Molecular Properties

Compound Name(2-methylphenyl)methyl thiocyanate
PubChem CID2753148
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name(2-methylphenyl)methyl thiocyanate
SMILESCc1ccccc1CSC#N
InChIInChI=1S/C9H9NS/c1-8-4-2-3-5-9(8)6-11-7-10/h2-5H,6H2,1H3
InChIKeyTXIRPFGRGWWMSB-UHFFFAOYSA-N
XLogP2.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.71
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 (2-methylphenyl)methyl thiocyanate?
The IUPAC name of (2-methylphenyl)methyl thiocyanate (CID 2753148) is (2-methylphenyl)methyl thiocyanate.
What is the SMILES notation for (2-methylphenyl)methyl thiocyanate?
The canonical SMILES for (2-methylphenyl)methyl thiocyanate is Cc1ccccc1CSC#N.
What is the InChIKey of (2-methylphenyl)methyl thiocyanate?
The InChIKey is TXIRPFGRGWWMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-8-4-2-3-5-9(8)6-11-7-10/h2-5H,6H2,1H3.
What are the key properties of (2-methylphenyl)methyl thiocyanate?
(2-methylphenyl)methyl thiocyanate has a molecular weight of 163.24 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl thiocyanate is sourced from PubChem (CID 2753148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).