3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile

C16H17NOS — CID 115481395

IUPAC3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCCc1ccc(CC(C)(O)c2cccc(C#N)c2)s1
InChIInChI=1S/C16H17NOS/c1-3-14-7-8-15(19-14)10-16(2,18)13-6-4-5-12(9-13)11-17/h4-9,18H,3,10H2,1-2H3
InChIKeyWQLHOOKYAHLGAA-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.63
Rot. Bonds4

About 3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile

3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile (PubChem CID 115481395) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile
PubChem CID115481395
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCCc1ccc(CC(C)(O)c2cccc(C#N)c2)s1
InChIInChI=1S/C16H17NOS/c1-3-14-7-8-15(19-14)10-16(2,18)13-6-4-5-12(9-13)11-17/h4-9,18H,3,10H2,1-2H3
InChIKeyWQLHOOKYAHLGAA-UHFFFAOYSA-N
XLogP3.63
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3,5-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 105402704
3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481262
3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile
CID 113318919
3-[1-(5-ethyl-2-pyridinyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481461
3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 82920764
3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile
CID 115481319
3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481288
3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 114346981
3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481286
2-(3-cyanophenyl)-2-methylbutanoyl chloride
CID 117047850
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774
3-(3-cyanophenyl)pentan-3-ylphosphonic acid
CID 19982712

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile?
The IUPAC name of 3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile (CID 115481395) is 3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile.
What is the SMILES notation for 3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile?
The canonical SMILES for 3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile is CCc1ccc(CC(C)(O)c2cccc(C#N)c2)s1.
What is the InChIKey of 3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile?
The InChIKey is WQLHOOKYAHLGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-3-14-7-8-15(19-14)10-16(2,18)13-6-4-5-12(9-13)11-17/h4-9,18H,3,10H2,1-2H3.
What are the key properties of 3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile?
3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile has a molecular weight of 271.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile is sourced from PubChem (CID 115481395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).