2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane

C5H5ClF3NS2 — CID 20505775

IUPAC2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane
SMILESC.FC(F)(F)c1nc(Cl)sc1S
InChIInChI=1S/C4HClF3NS2.CH4/c5-3-9-1(2(10)11-3)4(6,7)8;/h10H;1H4
InChIKeyQWIIVGKIXGNQTJ-UHFFFAOYSA-N
MW235.68 g/mol
LogP3.74
Rot. Bonds

About 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane

2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane (PubChem CID 20505775) has the molecular formula C5H5ClF3NS2 and a molecular weight of 235.68 g/mol. Its IUPAC name is 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane.

Molecular Properties

Compound Name2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane
PubChem CID20505775
Molecular FormulaC5H5ClF3NS2
Molecular Weight235.68 g/mol
Exact Mass234.95
IUPAC Name2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane
SMILESC.FC(F)(F)c1nc(Cl)sc1S
InChIInChI=1S/C4HClF3NS2.CH4/c5-3-9-1(2(10)11-3)4(6,7)8;/h10H;1H4
InChIKeyQWIIVGKIXGNQTJ-UHFFFAOYSA-N
XLogP3.74
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.68
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane?
The IUPAC name of 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane (CID 20505775) is 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane.
What is the SMILES notation for 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane?
The canonical SMILES for 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane is C.FC(F)(F)c1nc(Cl)sc1S.
What is the InChIKey of 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane?
The InChIKey is QWIIVGKIXGNQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HClF3NS2.CH4/c5-3-9-1(2(10)11-3)4(6,7)8;/h10H;1H4.
What are the key properties of 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane?
2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane has a molecular weight of 235.68 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-thiol;methane is sourced from PubChem (CID 20505775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).