6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane

C11H11BrFNO2S — CID 163664518

IUPAC6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane
SMILESN#Cc1c(Br)ccc(O[C@H]2CCOC2)c1F.S
InChIInChI=1S/C11H9BrFNO2.H2S/c12-9-1-2-10(11(13)8(9)5-14)16-7-3-4-15-6-7;/h1-2,7H,3-4,6H2;1H2/t7-;/m0./s1
InChIKeyIXGGEQFKXQSGSG-FJXQXJEOSA-N
MW320.18 g/mol
LogP2.74
Rot. Bonds2

About 6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane

6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane (PubChem CID 163664518) has the molecular formula C11H11BrFNO2S and a molecular weight of 320.18 g/mol. Its IUPAC name is 6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane.

Molecular Properties

Compound Name6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane
PubChem CID163664518
Molecular FormulaC11H11BrFNO2S
Molecular Weight320.18 g/mol
Exact Mass318.97
IUPAC Name6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane
SMILESN#Cc1c(Br)ccc(O[C@H]2CCOC2)c1F.S
InChIInChI=1S/C11H9BrFNO2.H2S/c12-9-1-2-10(11(13)8(9)5-14)16-7-3-4-15-6-7;/h1-2,7H,3-4,6H2;1H2/t7-;/m0./s1
InChIKeyIXGGEQFKXQSGSG-FJXQXJEOSA-N
XLogP2.74
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile
CID 107534381
(3S)-3-(2-bromo-5-fluorophenoxy)oxolane
CID 118590561
6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid
CID 175922139
3-(5-bromo-2-fluorophenoxy)oxolane
CID 114672573
ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile
CID 144718283
2-nitro-6-(oxolan-3-yloxy)benzonitrile
CID 66747016
2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170792475
3,6-dibromo-2-fluorobenzonitrile
CID 50997948
4-bromo-2-methyl-7-[(3R)-oxolan-3-yl]oxyindazole
CID 171760536
5-bromo-2-(oxolan-3-yloxy)benzenesulfonamide
CID 63559381
(1R)-1-[3-bromo-4-(oxolan-3-yloxy)phenyl]ethanamine
CID 78945077
(1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine
CID 63556778

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane?
The IUPAC name of 6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane (CID 163664518) is 6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane.
What is the SMILES notation for 6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane?
The canonical SMILES for 6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane is N#Cc1c(Br)ccc(O[C@H]2CCOC2)c1F.S.
What is the InChIKey of 6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane?
The InChIKey is IXGGEQFKXQSGSG-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H9BrFNO2.H2S/c12-9-1-2-10(11(13)8(9)5-14)16-7-3-4-15-6-7;/h1-2,7H,3-4,6H2;1H2/t7-;/m0./s1.
What are the key properties of 6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane?
6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane has a molecular weight of 320.18 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane is sourced from PubChem (CID 163664518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).