5-(3,4-dimethylphenyl)sulfanylpentanenitrile

C13H17NS — CID 60701002

IUPAC5-(3,4-dimethylphenyl)sulfanylpentanenitrile
SMILESCc1ccc(SCCCCC#N)cc1C
InChIInChI=1S/C13H17NS/c1-11-6-7-13(10-12(11)2)15-9-5-3-4-8-14/h6-7,10H,3-5,9H2,1-2H3
InChIKeyYWXKVOBTUBMUJF-UHFFFAOYSA-N
MW219.35 g/mol
LogP4.09
Rot. Bonds5

About 5-(3,4-dimethylphenyl)sulfanylpentanenitrile

5-(3,4-dimethylphenyl)sulfanylpentanenitrile (PubChem CID 60701002) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)sulfanylpentanenitrile.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)sulfanylpentanenitrile
PubChem CID60701002
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name5-(3,4-dimethylphenyl)sulfanylpentanenitrile
SMILESCc1ccc(SCCCCC#N)cc1C
InChIInChI=1S/C13H17NS/c1-11-6-7-13(10-12(11)2)15-9-5-3-4-8-14/h6-7,10H,3-5,9H2,1-2H3
InChIKeyYWXKVOBTUBMUJF-UHFFFAOYSA-N
XLogP4.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 54.09
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

6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712588
4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile
CID 43290018
3-(4-amino-3-methylphenyl)sulfanylpropanenitrile
CID 79148462
1,2-dimethyl-4-propylsulfanylbenzene
CID 130694880
N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide
CID 43214065
6-(3,4-dimethylphenyl)sulfanylhexan-3-amine
CID 106808280
1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene
CID 79326651
5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide
CID 109374811
N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide
CID 43213482
4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
CID 64662549
N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine
CID 55092477
4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
CID 66356239

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)sulfanylpentanenitrile?
The IUPAC name of 5-(3,4-dimethylphenyl)sulfanylpentanenitrile (CID 60701002) is 5-(3,4-dimethylphenyl)sulfanylpentanenitrile.
What is the SMILES notation for 5-(3,4-dimethylphenyl)sulfanylpentanenitrile?
The canonical SMILES for 5-(3,4-dimethylphenyl)sulfanylpentanenitrile is Cc1ccc(SCCCCC#N)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)sulfanylpentanenitrile?
The InChIKey is YWXKVOBTUBMUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-11-6-7-13(10-12(11)2)15-9-5-3-4-8-14/h6-7,10H,3-5,9H2,1-2H3.
What are the key properties of 5-(3,4-dimethylphenyl)sulfanylpentanenitrile?
5-(3,4-dimethylphenyl)sulfanylpentanenitrile has a molecular weight of 219.35 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)sulfanylpentanenitrile is sourced from PubChem (CID 60701002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).