(3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile

C14H13NO2S — CID 90406404

IUPAC(3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile
SMILESN#CC[C@@H](O)c1cccc(OCc2cccs2)c1
InChIInChI=1S/C14H13NO2S/c15-7-6-14(16)11-3-1-4-12(9-11)17-10-13-5-2-8-18-13/h1-5,8-9,14,16H,6,10H2/t14-/m1/s1
InChIKeyDWEVZGJJRFSCCE-CQSZACIVSA-N
MW259.33 g/mol
LogP3.27
Rot. Bonds5

About (3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile

(3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile (PubChem CID 90406404) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile
PubChem CID90406404
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name(3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile
SMILESN#CC[C@@H](O)c1cccc(OCc2cccs2)c1
InChIInChI=1S/C14H13NO2S/c15-7-6-14(16)11-3-1-4-12(9-11)17-10-13-5-2-8-18-13/h1-5,8-9,14,16H,6,10H2/t14-/m1/s1
InChIKeyDWEVZGJJRFSCCE-CQSZACIVSA-N
XLogP3.27
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[3-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 78933301
1-[3-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 43504299
3-(thiophen-2-ylmethoxy)phenol
CID 43143563
3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile
CID 67316257
3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile
CID 174619722
1-(3-propoxyphenyl)-3-thiophen-2-ylpropan-1-ol
CID 65146129
2-[4-(thiophen-2-ylmethoxy)phenyl]acetonitrile
CID 24703344
1-[3-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropan-1-ol
CID 115800352
CID 89091922
CID 89091922
3-(thiophen-2-ylmethoxy)butanenitrile
CID 114995813
(3-phenylmethoxyphenyl)-thiophen-2-ylmethanol
CID 2904667
4-hydroxy-4-[4-(thiophen-2-ylmethoxy)phenyl]butanoic acid
CID 25178168

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile?
The IUPAC name of (3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile (CID 90406404) is (3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile.
What is the SMILES notation for (3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile?
The canonical SMILES for (3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile is N#CC[C@@H](O)c1cccc(OCc2cccs2)c1.
What is the InChIKey of (3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile?
The InChIKey is DWEVZGJJRFSCCE-CQSZACIVSA-N. The full InChI is InChI=1S/C14H13NO2S/c15-7-6-14(16)11-3-1-4-12(9-11)17-10-13-5-2-8-18-13/h1-5,8-9,14,16H,6,10H2/t14-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile?
(3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile has a molecular weight of 259.33 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile is sourced from PubChem (CID 90406404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).