2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile

C15H21NO3S2 — CID 106714711

IUPAC2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile
SMILESCC(C)(C#N)CCCCS(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO3S2/c1-15(2,12-16)10-4-5-11-20(17)13-6-8-14(9-7-13)21(3,18)19/h6-9H,4-5,10-11H2,1-3H3
InChIKeyITOVJKQPJUGYSY-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.92
Rot. Bonds7

About 2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile

2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile (PubChem CID 106714711) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile
PubChem CID106714711
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile
SMILESCC(C)(C#N)CCCCS(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO3S2/c1-15(2,12-16)10-4-5-11-20(17)13-6-8-14(9-7-13)21(3,18)19/h6-9H,4-5,10-11H2,1-3H3
InChIKeyITOVJKQPJUGYSY-UHFFFAOYSA-N
XLogP2.92
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile (CID 106714711) is 2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile is CC(C)(C#N)CCCCS(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile?
The InChIKey is ITOVJKQPJUGYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-15(2,12-16)10-4-5-11-20(17)13-6-8-14(9-7-13)21(3,18)19/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile?
2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile has a molecular weight of 327.47 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile is sourced from PubChem (CID 106714711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).