5-(4-propan-2-ylphenyl)sulfinylpentanenitrile

C14H19NOS — CID 63791236

IUPAC5-(4-propan-2-ylphenyl)sulfinylpentanenitrile
SMILESCC(C)c1ccc(S(=O)CCCCC#N)cc1
InChIInChI=1S/C14H19NOS/c1-12(2)13-6-8-14(9-7-13)17(16)11-5-3-4-10-15/h6-9,12H,3-5,11H2,1-2H3
InChIKeyGYCSOWFFOCOLSP-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.61
Rot. Bonds6

About 5-(4-propan-2-ylphenyl)sulfinylpentanenitrile

5-(4-propan-2-ylphenyl)sulfinylpentanenitrile (PubChem CID 63791236) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 5-(4-propan-2-ylphenyl)sulfinylpentanenitrile.

Molecular Properties

Compound Name5-(4-propan-2-ylphenyl)sulfinylpentanenitrile
PubChem CID63791236
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name5-(4-propan-2-ylphenyl)sulfinylpentanenitrile
SMILESCC(C)c1ccc(S(=O)CCCCC#N)cc1
InChIInChI=1S/C14H19NOS/c1-12(2)13-6-8-14(9-7-13)17(16)11-5-3-4-10-15/h6-9,12H,3-5,11H2,1-2H3
InChIKeyGYCSOWFFOCOLSP-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
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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Related Compounds

N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide
CID 64692307
5-(4-propan-2-ylphenyl)sulfinylpentanoic acid
CID 61302550
5-(3,4-dimethylphenyl)sulfinylpentanenitrile
CID 63790520
4-(4-cyanobutylsulfinyl)benzoic acid
CID 54966273
4-(4-propan-2-ylphenyl)sulfinylbutanoic acid
CID 61302941
4-(4-propan-2-ylphenyl)sulfinylbutan-2-amine
CID 64659709
3-(4-chlorophenyl)sulfinylpropanenitrile
CID 64691273
5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile
CID 63793177
5-(3-methoxyphenyl)sulfinylpentanenitrile
CID 63791056
4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile
CID 99602115
1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene
CID 64641264
4-(4-propan-2-ylphenyl)sulfonylbutanenitrile
CID 64692191

Frequently Asked Questions

What is the IUPAC name of 5-(4-propan-2-ylphenyl)sulfinylpentanenitrile?
The IUPAC name of 5-(4-propan-2-ylphenyl)sulfinylpentanenitrile (CID 63791236) is 5-(4-propan-2-ylphenyl)sulfinylpentanenitrile.
What is the SMILES notation for 5-(4-propan-2-ylphenyl)sulfinylpentanenitrile?
The canonical SMILES for 5-(4-propan-2-ylphenyl)sulfinylpentanenitrile is CC(C)c1ccc(S(=O)CCCCC#N)cc1.
What is the InChIKey of 5-(4-propan-2-ylphenyl)sulfinylpentanenitrile?
The InChIKey is GYCSOWFFOCOLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-12(2)13-6-8-14(9-7-13)17(16)11-5-3-4-10-15/h6-9,12H,3-5,11H2,1-2H3.
What are the key properties of 5-(4-propan-2-ylphenyl)sulfinylpentanenitrile?
5-(4-propan-2-ylphenyl)sulfinylpentanenitrile has a molecular weight of 249.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propan-2-ylphenyl)sulfinylpentanenitrile is sourced from PubChem (CID 63791236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).