(2,3,4,5,6-pentamethylphenyl) thiocyanate

C12H15NS — CID 54171975

IUPAC(2,3,4,5,6-pentamethylphenyl) thiocyanate
SMILESCc1c(C)c(C)c(SC#N)c(C)c1C
InChIInChI=1S/C12H15NS/c1-7-8(2)10(4)12(14-6-13)11(5)9(7)3/h1-5H3
InChIKeyOVQPKONNBBCPEO-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.80
Rot. Bonds1

About (2,3,4,5,6-pentamethylphenyl) thiocyanate

(2,3,4,5,6-pentamethylphenyl) thiocyanate (PubChem CID 54171975) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is (2,3,4,5,6-pentamethylphenyl) thiocyanate.

Molecular Properties

Compound Name(2,3,4,5,6-pentamethylphenyl) thiocyanate
PubChem CID54171975
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name(2,3,4,5,6-pentamethylphenyl) thiocyanate
SMILESCc1c(C)c(C)c(SC#N)c(C)c1C
InChIInChI=1S/C12H15NS/c1-7-8(2)10(4)12(14-6-13)11(5)9(7)3/h1-5H3
InChIKeyOVQPKONNBBCPEO-UHFFFAOYSA-N
XLogP3.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.80
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 (2,3,4,5,6-pentamethylphenyl) thiocyanate?
The IUPAC name of (2,3,4,5,6-pentamethylphenyl) thiocyanate (CID 54171975) is (2,3,4,5,6-pentamethylphenyl) thiocyanate.
What is the SMILES notation for (2,3,4,5,6-pentamethylphenyl) thiocyanate?
The canonical SMILES for (2,3,4,5,6-pentamethylphenyl) thiocyanate is Cc1c(C)c(C)c(SC#N)c(C)c1C.
What is the InChIKey of (2,3,4,5,6-pentamethylphenyl) thiocyanate?
The InChIKey is OVQPKONNBBCPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-7-8(2)10(4)12(14-6-13)11(5)9(7)3/h1-5H3.
What are the key properties of (2,3,4,5,6-pentamethylphenyl) thiocyanate?
(2,3,4,5,6-pentamethylphenyl) thiocyanate has a molecular weight of 205.33 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentamethylphenyl) thiocyanate is sourced from PubChem (CID 54171975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).