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

C14H17NO2S — CID 65376812

IUPAC1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCS(=O)(=O)CCC1(C#N)CCCc2ccccc21
InChIInChI=1S/C14H17NO2S/c1-18(16,17)10-9-14(11-15)8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7H,4,6,8-10H2,1H3
InChIKeyWVBGDGJJHWGUKK-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.22
Rot. Bonds3

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

1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 65376812) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID65376812
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCS(=O)(=O)CCC1(C#N)CCCc2ccccc21
InChIInChI=1S/C14H17NO2S/c1-18(16,17)10-9-14(11-15)8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7H,4,6,8-10H2,1H3
InChIKeyWVBGDGJJHWGUKK-UHFFFAOYSA-N
XLogP2.22
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methyl-1,1-dioxo-3-phenyl-1,2,3,4-tetrahydro-1lambda~6~-thiine-2,6-dicarbonitrile
CID 2806103
2-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]benzonitrile
CID 70743197
4-[(2-Cyclopropylphenyl)methylsulfonyl]butanenitrile
CID 121584395
1-[(1S)-1-cyano-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl]-2-methylpropane-2-sulfinamide
CID 166499538
1,1-Dioxo-3,5-diphenylthiane-4,4-dicarbonitrile
CID 15154109
3,5-Bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile
CID 15154110
4-(4-Tert-butylphenyl)sulfonylbutanenitrile
CID 64691810
2-[2-(Methylsulfonyl)-1-phenylethyl]malononitrile
CID 129744547
4-[6-(Decylsulfonyl)hexyl]phthalonitrile
CID 129751984
4-[6-(Butylsulfonyl)hexyl]phthalonitrile
CID 129752676
Sulfolane-benzonitrile
CID 129801306
4,8-dimethyl-1H-isothiochromene 2,2-dioxide
CID 154712923

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 65376812) is 1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile is CS(=O)(=O)CCC1(C#N)CCCc2ccccc21.
What is the InChIKey of 1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is WVBGDGJJHWGUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-18(16,17)10-9-14(11-15)8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7H,4,6,8-10H2,1H3.
What are the key properties of 1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 263.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 65376812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).