2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine

C6H5ClN4OS — CID 119091839

IUPAC2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine
SMILESCCSc1nc(Cl)nc(N=C=O)n1
InChIInChI=1S/C6H5ClN4OS/c1-2-13-6-10-4(7)9-5(11-6)8-3-12/h2H2,1H3
InChIKeyIKUCHWUXRPFWED-UHFFFAOYSA-N
MW216.65 g/mol
LogP1.60
Rot. Bonds3

About 2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine

2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine (PubChem CID 119091839) has the molecular formula C6H5ClN4OS and a molecular weight of 216.65 g/mol. Its IUPAC name is 2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine
PubChem CID119091839
Molecular FormulaC6H5ClN4OS
Molecular Weight216.65 g/mol
Exact Mass215.99
IUPAC Name2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine
SMILESCCSc1nc(Cl)nc(N=C=O)n1
InChIInChI=1S/C6H5ClN4OS/c1-2-13-6-10-4(7)9-5(11-6)8-3-12/h2H2,1H3
InChIKeyIKUCHWUXRPFWED-UHFFFAOYSA-N
XLogP1.60
TPSA68.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.65
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine?
The IUPAC name of 2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine (CID 119091839) is 2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine is CCSc1nc(Cl)nc(N=C=O)n1.
What is the InChIKey of 2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine?
The InChIKey is IKUCHWUXRPFWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4OS/c1-2-13-6-10-4(7)9-5(11-6)8-3-12/h2H2,1H3.
What are the key properties of 2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine?
2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine has a molecular weight of 216.65 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethylsulfanyl-6-isocyanato-1,3,5-triazine is sourced from PubChem (CID 119091839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).