3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide

C8H13F2NO2S — CID 117007587

IUPAC3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCC(F)(F)C2)C1
InChIInChI=1S/C8H13F2NO2S/c9-8(10)2-3-11(6-8)7-1-4-14(12,13)5-7/h7H,1-6H2
InChIKeyCEFJPRGDZWPWSB-UHFFFAOYSA-N
MW225.26 g/mol
LogP0.51
Rot. Bonds1

About 3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide

3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide (PubChem CID 117007587) has the molecular formula C8H13F2NO2S and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide
PubChem CID117007587
Molecular FormulaC8H13F2NO2S
Molecular Weight225.26 g/mol
Exact Mass225.06
IUPAC Name3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCC(F)(F)C2)C1
InChIInChI=1S/C8H13F2NO2S/c9-8(10)2-3-11(6-8)7-1-4-14(12,13)5-7/h7H,1-6H2
InChIKeyCEFJPRGDZWPWSB-UHFFFAOYSA-N
XLogP0.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-3,3-difluoropyrrolidine
CID 117007575
3-(2,7-diazaspiro[4.4]nonan-2-yl)thiolane 1,1-dioxide
CID 117028699
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 78981307
1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile
CID 117007905
3-(1,4-diazaspiro[5.5]undecan-4-yl)thiolane 1,1-dioxide
CID 64925182
(3S)-1-(1,1-dioxothiolan-3-yl)piperidin-3-ol
CID 107226058
3,3-difluoro-1-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine
CID 156546245
(3R)-3-morpholin-4-ylthiolane 1,1-dioxide
CID 7072045
4-(3,3-difluoropyrrolidin-1-yl)piperidine
CID 53488020
3-[4-(azetidin-3-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 66203857
1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid
CID 65064274
3-(2,8-diazaspiro[5.5]undecan-2-yl)thiane 1,1-dioxide
CID 102849442

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide (CID 117007587) is 3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide is O=S1(=O)CCC(N2CCC(F)(F)C2)C1.
What is the InChIKey of 3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide?
The InChIKey is CEFJPRGDZWPWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2S/c9-8(10)2-3-11(6-8)7-1-4-14(12,13)5-7/h7H,1-6H2.
What are the key properties of 3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide?
3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide has a molecular weight of 225.26 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 117007587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).