4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile

C16H15NO2S — CID 79129239

IUPAC4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile
SMILESCC(O)(c1cccs1)C1(C#N)CCOc2ccccc21
InChIInChI=1S/C16H15NO2S/c1-15(18,14-7-4-10-20-14)16(11-17)8-9-19-13-6-3-2-5-12(13)16/h2-7,10,18H,8-9H2,1H3
InChIKeyDMDXHMOBOCLMRT-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.20
Rot. Bonds2

About 4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile

4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile (PubChem CID 79129239) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile
PubChem CID79129239
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile
SMILESCC(O)(c1cccs1)C1(C#N)CCOc2ccccc21
InChIInChI=1S/C16H15NO2S/c1-15(18,14-7-4-10-20-14)16(11-17)8-9-19-13-6-3-2-5-12(13)16/h2-7,10,18H,8-9H2,1H3
InChIKeyDMDXHMOBOCLMRT-UHFFFAOYSA-N
XLogP3.20
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile
CID 65407443
1-(1-hydroxy-1-thiophen-2-ylethyl)-4-propylcyclohexane-1-carbonitrile
CID 79130211
1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79126337
1-[4-(aminomethyl)-2,3-dihydrochromen-4-yl]-1-cyclopropylethanol
CID 79127580
4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile
CID 79129238
4-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile
CID 104772088
3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile
CID 104524441
1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile
CID 79115593
5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile
CID 136512190
4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile
CID 104524636
N-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-thiophen-2-ylacetamide
CID 95984810
4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile
CID 116627805

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile (CID 79129239) is 4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile is CC(O)(c1cccs1)C1(C#N)CCOc2ccccc21.
What is the InChIKey of 4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is DMDXHMOBOCLMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-15(18,14-7-4-10-20-14)16(11-17)8-9-19-13-6-3-2-5-12(13)16/h2-7,10,18H,8-9H2,1H3.
What are the key properties of 4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile?
4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 285.37 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 79129239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).