2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1-methylimidazole

C6H6ClF3N2S — CID 134857119

IUPAC2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1-methylimidazole
SMILESCn1ccnc1SC(Cl)C(F)(F)F
InChIInChI=1S/C6H6ClF3N2S/c1-12-3-2-11-5(12)13-4(7)6(8,9)10/h2-4H,1H3
InChIKeyHRSJVSTUJNRBAN-UHFFFAOYSA-N
MW230.64 g/mol
LogP2.64
Rot. Bonds2

About 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1-methylimidazole

2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1-methylimidazole (PubChem CID 134857119) has the molecular formula C6H6ClF3N2S and a molecular weight of 230.64 g/mol. Its IUPAC name is 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1-methylimidazole.

Molecular Properties

Compound Name2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1-methylimidazole
PubChem CID134857119
Molecular FormulaC6H6ClF3N2S
Molecular Weight230.64 g/mol
Exact Mass229.99
IUPAC Name2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1-methylimidazole
SMILESCn1ccnc1SC(Cl)C(F)(F)F
InChIInChI=1S/C6H6ClF3N2S/c1-12-3-2-11-5(12)13-4(7)6(8,9)10/h2-4H,1H3
InChIKeyHRSJVSTUJNRBAN-UHFFFAOYSA-N
XLogP2.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.64
LogP ≤ 52.64
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-1-methylimidazole?
The IUPAC name of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1-methylimidazole (CID 134857119) is 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1-methylimidazole.
What is the SMILES notation for 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1-methylimidazole?
The canonical SMILES for 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1-methylimidazole is Cn1ccnc1SC(Cl)C(F)(F)F.
What is the InChIKey of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1-methylimidazole?
The InChIKey is HRSJVSTUJNRBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2S/c1-12-3-2-11-5(12)13-4(7)6(8,9)10/h2-4H,1H3.
What are the key properties of 2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1-methylimidazole?
2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1-methylimidazole has a molecular weight of 230.64 g/mol, XLogP of 2.64, 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-1-methylimidazole is sourced from PubChem (CID 134857119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).