2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole

C6H5ClF3NS2 — CID 119083853

IUPAC2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole
SMILESCc1csc(SC(Cl)C(F)(F)F)n1
InChIInChI=1S/C6H5ClF3NS2/c1-3-2-12-5(11-3)13-4(7)6(8,9)10/h2,4H,1H3
InChIKeyDFGCAWDFRHVDJA-UHFFFAOYSA-N
MW247.69 g/mol
LogP3.67
Rot. Bonds2

About 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole

2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole (PubChem CID 119083853) has the molecular formula C6H5ClF3NS2 and a molecular weight of 247.69 g/mol. Its IUPAC name is 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole
PubChem CID119083853
Molecular FormulaC6H5ClF3NS2
Molecular Weight247.69 g/mol
Exact Mass246.95
IUPAC Name2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole
SMILESCc1csc(SC(Cl)C(F)(F)F)n1
InChIInChI=1S/C6H5ClF3NS2/c1-3-2-12-5(11-3)13-4(7)6(8,9)10/h2,4H,1H3
InChIKeyDFGCAWDFRHVDJA-UHFFFAOYSA-N
XLogP3.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 53.67
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 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole?
The IUPAC name of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole (CID 119083853) is 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole?
The canonical SMILES for 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole is Cc1csc(SC(Cl)C(F)(F)F)n1.
What is the InChIKey of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole?
The InChIKey is DFGCAWDFRHVDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF3NS2/c1-3-2-12-5(11-3)13-4(7)6(8,9)10/h2,4H,1H3.
What are the key properties of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole?
2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole has a molecular weight of 247.69 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-methyl-1,3-thiazole is sourced from PubChem (CID 119083853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).