2-(1,1-dioxothietan-3-yl)-2-fluoroethanol

C5H9FO3S — CID 105433704

IUPAC2-(1,1-dioxothietan-3-yl)-2-fluoroethanol
SMILESO=S1(=O)CC(C(F)CO)C1
InChIInChI=1S/C5H9FO3S/c6-5(1-7)4-2-10(8,9)3-4/h4-5,7H,1-3H2
InChIKeyKBXKCLXEACKAIM-UHFFFAOYSA-N
MW168.19 g/mol
LogP-0.64
Rot. Bonds2

About 2-(1,1-dioxothietan-3-yl)-2-fluoroethanol

2-(1,1-dioxothietan-3-yl)-2-fluoroethanol (PubChem CID 105433704) has the molecular formula C5H9FO3S and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-(1,1-dioxothietan-3-yl)-2-fluoroethanol.

Molecular Properties

Compound Name2-(1,1-dioxothietan-3-yl)-2-fluoroethanol
PubChem CID105433704
Molecular FormulaC5H9FO3S
Molecular Weight168.19 g/mol
Exact Mass168.03
IUPAC Name2-(1,1-dioxothietan-3-yl)-2-fluoroethanol
SMILESO=S1(=O)CC(C(F)CO)C1
InChIInChI=1S/C5H9FO3S/c6-5(1-7)4-2-10(8,9)3-4/h4-5,7H,1-3H2
InChIKeyKBXKCLXEACKAIM-UHFFFAOYSA-N
XLogP-0.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothietan-3-yl)-2-fluoroethanol?
The IUPAC name of 2-(1,1-dioxothietan-3-yl)-2-fluoroethanol (CID 105433704) is 2-(1,1-dioxothietan-3-yl)-2-fluoroethanol.
What is the SMILES notation for 2-(1,1-dioxothietan-3-yl)-2-fluoroethanol?
The canonical SMILES for 2-(1,1-dioxothietan-3-yl)-2-fluoroethanol is O=S1(=O)CC(C(F)CO)C1.
What is the InChIKey of 2-(1,1-dioxothietan-3-yl)-2-fluoroethanol?
The InChIKey is KBXKCLXEACKAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO3S/c6-5(1-7)4-2-10(8,9)3-4/h4-5,7H,1-3H2.
What are the key properties of 2-(1,1-dioxothietan-3-yl)-2-fluoroethanol?
2-(1,1-dioxothietan-3-yl)-2-fluoroethanol has a molecular weight of 168.19 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothietan-3-yl)-2-fluoroethanol is sourced from PubChem (CID 105433704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).