4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol

C9H17FO3S — CID 105482104

IUPAC4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol
SMILESCC(O)C(F)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17FO3S/c1-7(11)9(10)6-8-2-4-14(12,13)5-3-8/h7-9,11H,2-6H2,1H3
InChIKeyOVKHGWNJFZFYRJ-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.92
Rot. Bonds3

About 4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol

4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol (PubChem CID 105482104) has the molecular formula C9H17FO3S and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol.

Molecular Properties

Compound Name4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol
PubChem CID105482104
Molecular FormulaC9H17FO3S
Molecular Weight224.30 g/mol
Exact Mass224.09
IUPAC Name4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol
SMILESCC(O)C(F)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17FO3S/c1-7(11)9(10)6-8-2-4-14(12,13)5-3-8/h7-9,11H,2-6H2,1H3
InChIKeyOVKHGWNJFZFYRJ-UHFFFAOYSA-N
XLogP0.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-Trifluoro-1-(3-methylsulfonylcyclohexyl)propan-1-ol
CID 80060553
4,4,4-Trifluoro-1-(3-methylsulfonylcyclohexyl)butan-1-ol
CID 80063240
1-(4,4-Difluorocyclohexyl)-4-methylsulfonylbutan-1-ol
CID 105082591
4-Ethylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105101751
1-(4,4-Difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol
CID 105101775
4-Ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105101776
4-Ethylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105101851
1-Fluoro-1-(thian-3-yl)propan-2-ol
CID 105437758
3-Fluoro-4-(thian-3-yl)butan-2-ol
CID 105446587
3-Fluoro-4-(thian-4-yl)butan-2-ol
CID 105446588
2-(1,1-Dioxothian-3-yl)-2-fluoroethanol
CID 105449907
1-(1,1-Dioxothiolan-3-yl)-1-fluoropropan-2-ol
CID 105449909

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol?
The IUPAC name of 4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol (CID 105482104) is 4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol.
What is the SMILES notation for 4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol?
The canonical SMILES for 4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol is CC(O)C(F)CC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol?
The InChIKey is OVKHGWNJFZFYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO3S/c1-7(11)9(10)6-8-2-4-14(12,13)5-3-8/h7-9,11H,2-6H2,1H3.
What are the key properties of 4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol?
4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol has a molecular weight of 224.30 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothian-4-yl)-3-fluorobutan-2-ol is sourced from PubChem (CID 105482104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).