3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile

C8H12FNO3S — CID 130905557

IUPAC3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(CC(O)CF)CCS(=O)(=O)C1
InChIInChI=1S/C8H12FNO3S/c9-4-7(11)3-8(5-10)1-2-14(12,13)6-8/h7,11H,1-4,6H2
InChIKeyRYUAWOZYHRTPNT-UHFFFAOYSA-N
MW221.25 g/mol
LogP0.04
Rot. Bonds3

About 3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile

3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 130905557) has the molecular formula C8H12FNO3S and a molecular weight of 221.25 g/mol. Its IUPAC name is 3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID130905557
Molecular FormulaC8H12FNO3S
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(CC(O)CF)CCS(=O)(=O)C1
InChIInChI=1S/C8H12FNO3S/c9-4-7(11)3-8(5-10)1-2-14(12,13)6-8/h7,11H,1-4,6H2
InChIKeyRYUAWOZYHRTPNT-UHFFFAOYSA-N
XLogP0.04
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile (CID 130905557) is 3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile is N#CC1(CC(O)CF)CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is RYUAWOZYHRTPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO3S/c9-4-7(11)3-8(5-10)1-2-14(12,13)6-8/h7,11H,1-4,6H2.
What are the key properties of 3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile?
3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 221.25 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 130905557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).