3-(4-methylsulfonylphenyl)sulfinylpentanenitrile

C12H15NO3S2 — CID 64696939

IUPAC3-(4-methylsulfonylphenyl)sulfinylpentanenitrile
SMILESCCC(CC#N)S(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H15NO3S2/c1-3-10(8-9-13)17(14)11-4-6-12(7-5-11)18(2,15)16/h4-7,10H,3,8H2,1-2H3
InChIKeyMJDBSNWYKPGULS-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.89
Rot. Bonds5

About 3-(4-methylsulfonylphenyl)sulfinylpentanenitrile

3-(4-methylsulfonylphenyl)sulfinylpentanenitrile (PubChem CID 64696939) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)sulfinylpentanenitrile.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)sulfinylpentanenitrile
PubChem CID64696939
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Name3-(4-methylsulfonylphenyl)sulfinylpentanenitrile
SMILESCCC(CC#N)S(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H15NO3S2/c1-3-10(8-9-13)17(14)11-4-6-12(7-5-11)18(2,15)16/h4-7,10H,3,8H2,1-2H3
InChIKeyMJDBSNWYKPGULS-UHFFFAOYSA-N
XLogP1.89
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)sulfinylpentanenitrile?
The IUPAC name of 3-(4-methylsulfonylphenyl)sulfinylpentanenitrile (CID 64696939) is 3-(4-methylsulfonylphenyl)sulfinylpentanenitrile.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)sulfinylpentanenitrile?
The canonical SMILES for 3-(4-methylsulfonylphenyl)sulfinylpentanenitrile is CCC(CC#N)S(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)sulfinylpentanenitrile?
The InChIKey is MJDBSNWYKPGULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-3-10(8-9-13)17(14)11-4-6-12(7-5-11)18(2,15)16/h4-7,10H,3,8H2,1-2H3.
What are the key properties of 3-(4-methylsulfonylphenyl)sulfinylpentanenitrile?
3-(4-methylsulfonylphenyl)sulfinylpentanenitrile has a molecular weight of 285.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)sulfinylpentanenitrile is sourced from PubChem (CID 64696939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).