3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile

C13H13F2NO4S — CID 115338214

IUPAC3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(C(O)c2ccccc2OC(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C13H13F2NO4S/c14-12(15)20-10-4-2-1-3-9(10)11(17)13(7-16)5-6-21(18,19)8-13/h1-4,11-12,17H,5-6,8H2
InChIKeyKBUYFFFVDWWVAF-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.65
Rot. Bonds4

About 3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile

3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115338214) has the molecular formula C13H13F2NO4S and a molecular weight of 317.31 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
PubChem CID115338214
Molecular FormulaC13H13F2NO4S
Molecular Weight317.31 g/mol
Exact Mass317.05
IUPAC Name3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(C(O)c2ccccc2OC(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C13H13F2NO4S/c14-12(15)20-10-4-2-1-3-9(10)11(17)13(7-16)5-6-21(18,19)8-13/h1-4,11-12,17H,5-6,8H2
InChIKeyKBUYFFFVDWWVAF-UHFFFAOYSA-N
XLogP1.65
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338238
3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338293
3-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338355
3-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 104819056
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679916
3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile
CID 113290041
3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338267
4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile
CID 79129672
2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid
CID 115338365
N-(1-cyanocyclohexyl)-2-(difluoromethoxy)benzamide
CID 60704762
(1S)-1-[2-(difluoromethoxy)phenyl]propan-1-ol
CID 78930737
[4-(aminomethyl)oxan-4-yl]-[2-(difluoromethoxy)phenyl]methanol
CID 79135068

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile (CID 115338214) is 3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile is N#CC1(C(O)c2ccccc2OC(F)F)CCS(=O)(=O)C1.
What is the InChIKey of 3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is KBUYFFFVDWWVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4S/c14-12(15)20-10-4-2-1-3-9(10)11(17)13(7-16)5-6-21(18,19)8-13/h1-4,11-12,17H,5-6,8H2.
What are the key properties of 3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile?
3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 317.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115338214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).