4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol

C8H14F2O3S — CID 105485479

IUPAC4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol
SMILESCC(O)C(F)(F)CC1CCCS1(=O)=O
InChIInChI=1S/C8H14F2O3S/c1-6(11)8(9,10)5-7-3-2-4-14(7,12)13/h6-7,11H,2-5H2,1H3
InChIKeyFVUZPOHPSYXHEK-UHFFFAOYSA-N
MW228.26 g/mol
LogP0.97
Rot. Bonds3

About 4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol

4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol (PubChem CID 105485479) has the molecular formula C8H14F2O3S and a molecular weight of 228.26 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol
PubChem CID105485479
Molecular FormulaC8H14F2O3S
Molecular Weight228.26 g/mol
Exact Mass228.06
IUPAC Name4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol
SMILESCC(O)C(F)(F)CC1CCCS1(=O)=O
InChIInChI=1S/C8H14F2O3S/c1-6(11)8(9,10)5-7-3-2-4-14(7,12)13/h6-7,11H,2-5H2,1H3
InChIKeyFVUZPOHPSYXHEK-UHFFFAOYSA-N
XLogP0.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol?
The IUPAC name of 4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol (CID 105485479) is 4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol.
What is the SMILES notation for 4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol?
The canonical SMILES for 4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol is CC(O)C(F)(F)CC1CCCS1(=O)=O.
What is the InChIKey of 4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol?
The InChIKey is FVUZPOHPSYXHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O3S/c1-6(11)8(9,10)5-7-3-2-4-14(7,12)13/h6-7,11H,2-5H2,1H3.
What are the key properties of 4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol?
4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol has a molecular weight of 228.26 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol is sourced from PubChem (CID 105485479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).