2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide

C12H14F3NO3S2 — CID 71997514

IUPAC2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide
SMILESCC1C(C)S(=O)CCN1S(=O)(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H14F3NO3S2/c1-7-8(2)20(17)4-3-16(7)21(18,19)9-5-10(13)12(15)11(14)6-9/h5-8H,3-4H2,1-2H3
InChIKeyYOKFEQFFKOVIFS-UHFFFAOYSA-N
MW341.38 g/mol
LogP1.63
Rot. Bonds2

About 2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide

2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide (PubChem CID 71997514) has the molecular formula C12H14F3NO3S2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide
PubChem CID71997514
Molecular FormulaC12H14F3NO3S2
Molecular Weight341.38 g/mol
Exact Mass341.04
IUPAC Name2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide
SMILESCC1C(C)S(=O)CCN1S(=O)(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H14F3NO3S2/c1-7-8(2)20(17)4-3-16(7)21(18,19)9-5-10(13)12(15)11(14)6-9/h5-8H,3-4H2,1-2H3
InChIKeyYOKFEQFFKOVIFS-UHFFFAOYSA-N
XLogP1.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide?
The IUPAC name of 2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide (CID 71997514) is 2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide.
What is the SMILES notation for 2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide?
The canonical SMILES for 2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide is CC1C(C)S(=O)CCN1S(=O)(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide?
The InChIKey is YOKFEQFFKOVIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S2/c1-7-8(2)20(17)4-3-16(7)21(18,19)9-5-10(13)12(15)11(14)6-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide?
2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide has a molecular weight of 341.38 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(3,4,5-trifluorophenyl)sulfonyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 71997514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).