(2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate

C9H7Cl2NO2S — CID 126656983

IUPAC(2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate
SMILESCOc1cc(OC)c(Cl)c(SC#N)c1Cl
InChIInChI=1S/C9H7Cl2NO2S/c1-13-5-3-6(14-2)8(11)9(7(5)10)15-4-12/h3H,1-2H3
InChIKeyNOLRKCYSFIMFGC-UHFFFAOYSA-N
MW264.13 g/mol
LogP3.58
Rot. Bonds3

About (2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate

(2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate (PubChem CID 126656983) has the molecular formula C9H7Cl2NO2S and a molecular weight of 264.13 g/mol. Its IUPAC name is (2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate.

Molecular Properties

Compound Name(2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate
PubChem CID126656983
Molecular FormulaC9H7Cl2NO2S
Molecular Weight264.13 g/mol
Exact Mass262.96
IUPAC Name(2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate
SMILESCOc1cc(OC)c(Cl)c(SC#N)c1Cl
InChIInChI=1S/C9H7Cl2NO2S/c1-13-5-3-6(14-2)8(11)9(7(5)10)15-4-12/h3H,1-2H3
InChIKeyNOLRKCYSFIMFGC-UHFFFAOYSA-N
XLogP3.58
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate?
The IUPAC name of (2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate (CID 126656983) is (2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate.
What is the SMILES notation for (2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate?
The canonical SMILES for (2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate is COc1cc(OC)c(Cl)c(SC#N)c1Cl.
What is the InChIKey of (2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate?
The InChIKey is NOLRKCYSFIMFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO2S/c1-13-5-3-6(14-2)8(11)9(7(5)10)15-4-12/h3H,1-2H3.
What are the key properties of (2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate?
(2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate has a molecular weight of 264.13 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate is sourced from PubChem (CID 126656983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).