N-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide

C9H14F3NO3S — CID 136528683

IUPACN-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H14F3NO3S/c10-9(11,12)4-3-8(14)13-7-2-1-5-17(15,16)6-7/h7H,1-6H2,(H,13,14)
InChIKeyZCWITIADHDUSGZ-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.02
Rot. Bonds3

About N-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide

N-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide (PubChem CID 136528683) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide
PubChem CID136528683
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC NameN-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H14F3NO3S/c10-9(11,12)4-3-8(14)13-7-2-1-5-17(15,16)6-7/h7H,1-6H2,(H,13,14)
InChIKeyZCWITIADHDUSGZ-UHFFFAOYSA-N
XLogP1.02
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide (CID 136528683) is N-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide is O=C(CCC(F)(F)F)NC1CCCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide?
The InChIKey is ZCWITIADHDUSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c10-9(11,12)4-3-8(14)13-7-2-1-5-17(15,16)6-7/h7H,1-6H2,(H,13,14).
What are the key properties of N-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide?
N-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide has a molecular weight of 273.28 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 136528683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).