[5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite

C6H7F3NO3S- — CID 175100672

IUPAC[5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite
SMILESO=S([O-])ON1CCC=C(C(F)(F)F)C1
InChIInChI=1S/C6H8F3NO3S/c7-6(8,9)5-2-1-3-10(4-5)13-14(11)12/h2H,1,3-4H2,(H,11,12)/p-1
InChIKeyJDUFZIUPBOFBGD-UHFFFAOYSA-M
MW230.19 g/mol
LogP0.91
Rot. Bonds2

About [5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite

[5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite (PubChem CID 175100672) has the molecular formula C6H7F3NO3S- and a molecular weight of 230.19 g/mol. Its IUPAC name is [5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite.

Molecular Properties

Compound Name[5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite
PubChem CID175100672
Molecular FormulaC6H7F3NO3S-
Molecular Weight230.19 g/mol
Exact Mass230.01
IUPAC Name[5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite
SMILESO=S([O-])ON1CCC=C(C(F)(F)F)C1
InChIInChI=1S/C6H8F3NO3S/c7-6(8,9)5-2-1-3-10(4-5)13-14(11)12/h2H,1,3-4H2,(H,11,12)/p-1
InChIKeyJDUFZIUPBOFBGD-UHFFFAOYSA-M
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite?
The IUPAC name of [5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite (CID 175100672) is [5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite.
What is the SMILES notation for [5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite?
The canonical SMILES for [5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite is O=S([O-])ON1CCC=C(C(F)(F)F)C1.
What is the InChIKey of [5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite?
The InChIKey is JDUFZIUPBOFBGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8F3NO3S/c7-6(8,9)5-2-1-3-10(4-5)13-14(11)12/h2H,1,3-4H2,(H,11,12)/p-1.
What are the key properties of [5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite?
[5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite has a molecular weight of 230.19 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl] sulfite is sourced from PubChem (CID 175100672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).