5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile

C14H19NOS — CID 79035594

IUPAC5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile
SMILESCc1cc(C)cc(CS(=O)CCCCC#N)c1
InChIInChI=1S/C14H19NOS/c1-12-8-13(2)10-14(9-12)11-17(16)7-5-3-4-6-15/h8-10H,3-5,7,11H2,1-2H3
InChIKeyBGPAHTBQJISNNV-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.25
Rot. Bonds6

About 5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile

5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile (PubChem CID 79035594) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile
PubChem CID79035594
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile
SMILESCc1cc(C)cc(CS(=O)CCCCC#N)c1
InChIInChI=1S/C14H19NOS/c1-12-8-13(2)10-14(9-12)11-17(16)7-5-3-4-6-15/h8-10H,3-5,7,11H2,1-2H3
InChIKeyBGPAHTBQJISNNV-UHFFFAOYSA-N
XLogP3.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile?
The IUPAC name of 5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile (CID 79035594) is 5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile is Cc1cc(C)cc(CS(=O)CCCCC#N)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile?
The InChIKey is BGPAHTBQJISNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-12-8-13(2)10-14(9-12)11-17(16)7-5-3-4-6-15/h8-10H,3-5,7,11H2,1-2H3.
What are the key properties of 5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile?
5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile has a molecular weight of 249.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile is sourced from PubChem (CID 79035594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).