2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile

C16H21NO2S — CID 106734006

IUPAC2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESCCCS(=O)(=O)CCC1(C#N)CCc2ccccc2C1
InChIInChI=1S/C16H21NO2S/c1-2-10-20(18,19)11-9-16(13-17)8-7-14-5-3-4-6-15(14)12-16/h3-6H,2,7-12H2,1H3
InChIKeyQZNKPGPUCRNFIR-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.90
Rot. Bonds5

About 2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile

2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 106734006) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID106734006
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESCCCS(=O)(=O)CCC1(C#N)CCc2ccccc2C1
InChIInChI=1S/C16H21NO2S/c1-2-10-20(18,19)11-9-16(13-17)8-7-14-5-3-4-6-15(14)12-16/h3-6H,2,7-12H2,1H3
InChIKeyQZNKPGPUCRNFIR-UHFFFAOYSA-N
XLogP2.90
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 83261182
2-(2-methylpentyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65407860
2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65408631
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65406904
[1-(2-propylsulfonylethyl)-2,3-dihydroinden-1-yl]methanamine
CID 106734067
4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene
CID 106734497
2-(2-thiophen-3-ylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65409400
1-(3-ethylsulfonylpropyl)-2,3-dihydroindene-1-carbonitrile
CID 65408044
1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 106727810
2-(2-methylbutyl)-1,3-dihydroindene-2-carbonitrile
CID 65407468
2-(hydroxymethyl)-1,3-dihydroindene-2-carbonitrile
CID 79131493
2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65406711

Frequently Asked Questions

What is the IUPAC name of 2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile (CID 106734006) is 2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile is CCCS(=O)(=O)CCC1(C#N)CCc2ccccc2C1.
What is the InChIKey of 2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is QZNKPGPUCRNFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-2-10-20(18,19)11-9-16(13-17)8-7-14-5-3-4-6-15(14)12-16/h3-6H,2,7-12H2,1H3.
What are the key properties of 2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile has a molecular weight of 291.42 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propylsulfonylethyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 106734006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).