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

C7H13FO3S — CID 105449907

IUPAC2-(1,1-dioxothian-3-yl)-2-fluoroethanol
SMILESO=S1(=O)CCCC(C(F)CO)C1
InChIInChI=1S/C7H13FO3S/c8-7(4-9)6-2-1-3-12(10,11)5-6/h6-7,9H,1-5H2
InChIKeyYBJAYWVWCPATJO-UHFFFAOYSA-N
MW196.24 g/mol
LogP0.14
Rot. Bonds2

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

2-(1,1-dioxothian-3-yl)-2-fluoroethanol (PubChem CID 105449907) has the molecular formula C7H13FO3S and a molecular weight of 196.24 g/mol. Its IUPAC name is 2-(1,1-dioxothian-3-yl)-2-fluoroethanol.

Molecular Properties

Compound Name2-(1,1-dioxothian-3-yl)-2-fluoroethanol
PubChem CID105449907
Molecular FormulaC7H13FO3S
Molecular Weight196.24 g/mol
Exact Mass196.06
IUPAC Name2-(1,1-dioxothian-3-yl)-2-fluoroethanol
SMILESO=S1(=O)CCCC(C(F)CO)C1
InChIInChI=1S/C7H13FO3S/c8-7(4-9)6-2-1-3-12(10,11)5-6/h6-7,9H,1-5H2
InChIKeyYBJAYWVWCPATJO-UHFFFAOYSA-N
XLogP0.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.24
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Hydroxymethyl)-1lambda6-thiane-1,1-dione
CID 25179255
3-(Hydroxymethyl)-1lambda6-thiane-1,1-dione
CID 51000341
4-(2-Hydroxyethyl)-1lambda6-thiane-1,1-dione
CID 69067958
(1,1-Dioxothiepan-3-yl)methanol
CID 130130817
(3-Fluoro-1,1-dioxothian-3-yl)methanol
CID 84022518
2-(4-Fluoro-1,1-dioxothian-4-yl)ethanol
CID 84666918
[4-(Fluoromethyl)-1,1-dioxothian-4-yl]methanol
CID 84773973
2-Fluoro-2-(thian-3-yl)ethanol
CID 105432509
2-Fluoro-3-(thian-4-yl)propan-1-ol
CID 105437755
(3-Fluoro-1,1-dioxothian-4-yl)methanol
CID 105439987
(4-Fluoro-1,1-dioxothian-3-yl)methanol
CID 105439989
2-(4-Fluoro-1,1-dioxothiolan-3-yl)ethanol
CID 105439990

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-3-yl)-2-fluoroethanol?
The IUPAC name of 2-(1,1-dioxothian-3-yl)-2-fluoroethanol (CID 105449907) is 2-(1,1-dioxothian-3-yl)-2-fluoroethanol.
What is the SMILES notation for 2-(1,1-dioxothian-3-yl)-2-fluoroethanol?
The canonical SMILES for 2-(1,1-dioxothian-3-yl)-2-fluoroethanol is O=S1(=O)CCCC(C(F)CO)C1.
What is the InChIKey of 2-(1,1-dioxothian-3-yl)-2-fluoroethanol?
The InChIKey is YBJAYWVWCPATJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO3S/c8-7(4-9)6-2-1-3-12(10,11)5-6/h6-7,9H,1-5H2.
What are the key properties of 2-(1,1-dioxothian-3-yl)-2-fluoroethanol?
2-(1,1-dioxothian-3-yl)-2-fluoroethanol has a molecular weight of 196.24 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-3-yl)-2-fluoroethanol is sourced from PubChem (CID 105449907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).