1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium

C7H6ClF6S+ — CID 162542279

IUPAC1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium
SMILESFC(F)(F)C1(C(F)(F)F)CC=CC[S+]1Cl
InChIInChI=1S/C7H6ClF6S/c8-15-4-2-1-3-5(15,6(9,10)11)7(12,13)14/h1-2H,3-4H2/q+1
InChIKeyFISILQTTYVTDSI-UHFFFAOYSA-N
MW271.63 g/mol
LogP3.58
Rot. Bonds

About 1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium

1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium (PubChem CID 162542279) has the molecular formula C7H6ClF6S+ and a molecular weight of 271.63 g/mol. Its IUPAC name is 1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium.

Molecular Properties

Compound Name1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium
PubChem CID162542279
Molecular FormulaC7H6ClF6S+
Molecular Weight271.63 g/mol
Exact Mass270.98
IUPAC Name1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium
SMILESFC(F)(F)C1(C(F)(F)F)CC=CC[S+]1Cl
InChIInChI=1S/C7H6ClF6S/c8-15-4-2-1-3-5(15,6(9,10)11)7(12,13)14/h1-2H,3-4H2/q+1
InChIKeyFISILQTTYVTDSI-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.63
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium?
The IUPAC name of 1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium (CID 162542279) is 1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium.
What is the SMILES notation for 1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium?
The canonical SMILES for 1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium is FC(F)(F)C1(C(F)(F)F)CC=CC[S+]1Cl.
What is the InChIKey of 1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium?
The InChIKey is FISILQTTYVTDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF6S/c8-15-4-2-1-3-5(15,6(9,10)11)7(12,13)14/h1-2H,3-4H2/q+1.
What are the key properties of 1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium?
1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium has a molecular weight of 271.63 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran-1-ium is sourced from PubChem (CID 162542279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).