4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile

C14H17NOS — CID 124567227

IUPAC4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile
SMILESC[C@@H](SC[C@H]1CCCO1)c1ccc(C#N)cc1
InChIInChI=1S/C14H17NOS/c1-11(17-10-14-3-2-8-16-14)13-6-4-12(9-15)5-7-13/h4-7,11,14H,2-3,8,10H2,1H3/t11-,14-/m1/s1
InChIKeyFPHCGSZILICBQX-BXUZGUMPSA-N
MW247.36 g/mol
LogP3.53
Rot. Bonds4

About 4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile

4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile (PubChem CID 124567227) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile
PubChem CID124567227
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile
SMILESC[C@@H](SC[C@H]1CCCO1)c1ccc(C#N)cc1
InChIInChI=1S/C14H17NOS/c1-11(17-10-14-3-2-8-16-14)13-6-4-12(9-15)5-7-13/h4-7,11,14H,2-3,8,10H2,1H3/t11-,14-/m1/s1
InChIKeyFPHCGSZILICBQX-BXUZGUMPSA-N
XLogP3.53
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(oxolan-2-ylmethylamino)benzonitrile
CID 43176893
4-[1-hydroxy-2-[2-(oxolan-2-yl)ethylamino]ethyl]benzonitrile
CID 54916878
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine
CID 106496806
4-(oxolan-2-ylmethoxymethyl)benzonitrile
CID 24707627
4-[ethyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435563
4-[methyl-[2-(oxolan-2-yl)ethyl]amino]benzonitrile
CID 65161052
4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile
CID 1439821
2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile
CID 106494363
(1R)-1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496639
3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435760
2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile
CID 106494047
4-cyano-N-[[(2R)-oxolan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94817152

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile?
The IUPAC name of 4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile (CID 124567227) is 4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile?
The canonical SMILES for 4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile is C[C@@H](SC[C@H]1CCCO1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile?
The InChIKey is FPHCGSZILICBQX-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H17NOS/c1-11(17-10-14-3-2-8-16-14)13-6-4-12(9-15)5-7-13/h4-7,11,14H,2-3,8,10H2,1H3/t11-,14-/m1/s1.
What are the key properties of 4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile?
4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile has a molecular weight of 247.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile is sourced from PubChem (CID 124567227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).