4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine

C8H6Cl4N2S — CID 14878811

IUPAC4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine
SMILESClc1nc(C(Cl)(Cl)Cl)nc2c1SCCC2
InChIInChI=1S/C8H6Cl4N2S/c9-6-5-4(2-1-3-15-5)13-7(14-6)8(10,11)12/h1-3H2
InChIKeyCEGHCJZCZYAIOJ-UHFFFAOYSA-N
MW304.03 g/mol
LogP3.99
Rot. Bonds

About 4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine

4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine (PubChem CID 14878811) has the molecular formula C8H6Cl4N2S and a molecular weight of 304.03 g/mol. Its IUPAC name is 4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine
PubChem CID14878811
Molecular FormulaC8H6Cl4N2S
Molecular Weight304.03 g/mol
Exact Mass301.90
IUPAC Name4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine
SMILESClc1nc(C(Cl)(Cl)Cl)nc2c1SCCC2
InChIInChI=1S/C8H6Cl4N2S/c9-6-5-4(2-1-3-15-5)13-7(14-6)8(10,11)12/h1-3H2
InChIKeyCEGHCJZCZYAIOJ-UHFFFAOYSA-N
XLogP3.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.03
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine?
The IUPAC name of 4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine (CID 14878811) is 4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine is Clc1nc(C(Cl)(Cl)Cl)nc2c1SCCC2.
What is the InChIKey of 4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine?
The InChIKey is CEGHCJZCZYAIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl4N2S/c9-6-5-4(2-1-3-15-5)13-7(14-6)8(10,11)12/h1-3H2.
What are the key properties of 4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine?
4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine has a molecular weight of 304.03 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(trichloromethyl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine is sourced from PubChem (CID 14878811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).