7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile

C14H17NO2S — CID 21396437

IUPAC7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile
SMILESCS(=O)c1ccc(C(=O)CCCCCC#N)cc1
InChIInChI=1S/C14H17NO2S/c1-18(17)13-9-7-12(8-10-13)14(16)6-4-2-3-5-11-15/h7-10H,2-6H2,1H3
InChIKeyGLJQXOTZAMZIST-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.08
Rot. Bonds7

About 7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile

7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile (PubChem CID 21396437) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile.

Molecular Properties

Compound Name7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile
PubChem CID21396437
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile
SMILESCS(=O)c1ccc(C(=O)CCCCCC#N)cc1
InChIInChI=1S/C14H17NO2S/c1-18(17)13-9-7-12(8-10-13)14(16)6-4-2-3-5-11-15/h7-10H,2-6H2,1H3
InChIKeyGLJQXOTZAMZIST-UHFFFAOYSA-N
XLogP3.08
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-(4-iodophenyl)-8-oxooctanenitrile
CID 24723848
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
6-(2-aminoethoxyimino)-6-(4-methylsulfinylphenyl)hexanenitrile;(E)-but-2-enedioic acid
CID 159551800
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
5-(4-butan-2-ylphenyl)-5-oxopentanenitrile
CID 112508119
14-[6-(dimethylamino)naphthalen-2-yl]-14-oxotetradecanenitrile
CID 11372781
5-(3,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076500
4-(4-cyanobutylsulfinyl)benzoic acid
CID 54966273
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
[2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate
CID 71383015
4-(7-chloroheptanoyl)benzonitrile
CID 24726786
1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one
CID 159038478

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile?
The IUPAC name of 7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile (CID 21396437) is 7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile.
What is the SMILES notation for 7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile?
The canonical SMILES for 7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile is CS(=O)c1ccc(C(=O)CCCCCC#N)cc1.
What is the InChIKey of 7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile?
The InChIKey is GLJQXOTZAMZIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-18(17)13-9-7-12(8-10-13)14(16)6-4-2-3-5-11-15/h7-10H,2-6H2,1H3.
What are the key properties of 7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile?
7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile has a molecular weight of 263.36 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile is sourced from PubChem (CID 21396437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).