(4-chloro-3-methylphenyl) thiocyanate

C8H6ClNS — CID 117033952

IUPAC(4-chloro-3-methylphenyl) thiocyanate
SMILESCc1cc(SC#N)ccc1Cl
InChIInChI=1S/C8H6ClNS/c1-6-4-7(11-5-10)2-3-8(6)9/h2-4H,1H3
InChIKeyAURFGARUJRGCRE-UHFFFAOYSA-N
MW183.66 g/mol
LogP3.22
Rot. Bonds1

About (4-chloro-3-methylphenyl) thiocyanate

(4-chloro-3-methylphenyl) thiocyanate (PubChem CID 117033952) has the molecular formula C8H6ClNS and a molecular weight of 183.66 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) thiocyanate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) thiocyanate
PubChem CID117033952
Molecular FormulaC8H6ClNS
Molecular Weight183.66 g/mol
Exact Mass182.99
IUPAC Name(4-chloro-3-methylphenyl) thiocyanate
SMILESCc1cc(SC#N)ccc1Cl
InChIInChI=1S/C8H6ClNS/c1-6-4-7(11-5-10)2-3-8(6)9/h2-4H,1H3
InChIKeyAURFGARUJRGCRE-UHFFFAOYSA-N
XLogP3.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.66
LogP ≤ 53.22
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-chloro-3-methylphenyl) thiocyanate?
The IUPAC name of (4-chloro-3-methylphenyl) thiocyanate (CID 117033952) is (4-chloro-3-methylphenyl) thiocyanate.
What is the SMILES notation for (4-chloro-3-methylphenyl) thiocyanate?
The canonical SMILES for (4-chloro-3-methylphenyl) thiocyanate is Cc1cc(SC#N)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) thiocyanate?
The InChIKey is AURFGARUJRGCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNS/c1-6-4-7(11-5-10)2-3-8(6)9/h2-4H,1H3.
What are the key properties of (4-chloro-3-methylphenyl) thiocyanate?
(4-chloro-3-methylphenyl) thiocyanate has a molecular weight of 183.66 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) thiocyanate is sourced from PubChem (CID 117033952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).