1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide

C4H6F3NO2S2 — CID 90264767

IUPAC1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide
SMILESO=S(=O)(NC1CSC1)C(F)(F)F
InChIInChI=1S/C4H6F3NO2S2/c5-4(6,7)12(9,10)8-3-1-11-2-3/h3,8H,1-2H2
InChIKeyFDMACSHVQLLGCX-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.54
Rot. Bonds2

About 1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide

1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide (PubChem CID 90264767) has the molecular formula C4H6F3NO2S2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide
PubChem CID90264767
Molecular FormulaC4H6F3NO2S2
Molecular Weight221.22 g/mol
Exact Mass220.98
IUPAC Name1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide
SMILESO=S(=O)(NC1CSC1)C(F)(F)F
InChIInChI=1S/C4H6F3NO2S2/c5-4(6,7)12(9,10)8-3-1-11-2-3/h3,8H,1-2H2
InChIKeyFDMACSHVQLLGCX-UHFFFAOYSA-N
XLogP0.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide (CID 90264767) is 1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide is O=S(=O)(NC1CSC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide?
The InChIKey is FDMACSHVQLLGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3NO2S2/c5-4(6,7)12(9,10)8-3-1-11-2-3/h3,8H,1-2H2.
What are the key properties of 1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide?
1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide has a molecular weight of 221.22 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(thietan-3-yl)methanesulfonamide is sourced from PubChem (CID 90264767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).