5-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile

C13H20N2O2S2 — CID 60528086

IUPAC5-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile
SMILESCCCCc1nc(CS(=O)(=O)CCCCC#N)cs1
InChIInChI=1S/C13H20N2O2S2/c1-2-3-7-13-15-12(10-18-13)11-19(16,17)9-6-4-5-8-14/h10H,2-7,9,11H2,1H3
InChIKeyRKLRKCKCZOVJIG-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.09
Rot. Bonds9

About 5-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile

5-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile (PubChem CID 60528086) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 5-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile.

Molecular Properties

Compound Name5-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile
PubChem CID60528086
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name5-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile
SMILESCCCCc1nc(CS(=O)(=O)CCCCC#N)cs1
InChIInChI=1S/C13H20N2O2S2/c1-2-3-7-13-15-12(10-18-13)11-19(16,17)9-6-4-5-8-14/h10H,2-7,9,11H2,1H3
InChIKeyRKLRKCKCZOVJIG-UHFFFAOYSA-N
XLogP3.09
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile?
The IUPAC name of 5-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile (CID 60528086) is 5-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile.
What is the SMILES notation for 5-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile?
The canonical SMILES for 5-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile is CCCCc1nc(CS(=O)(=O)CCCCC#N)cs1.
What is the InChIKey of 5-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile?
The InChIKey is RKLRKCKCZOVJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-2-3-7-13-15-12(10-18-13)11-19(16,17)9-6-4-5-8-14/h10H,2-7,9,11H2,1H3.
What are the key properties of 5-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile?
5-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile has a molecular weight of 300.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-butyl-1,3-thiazol-4-yl)methylsulfonyl]pentanenitrile is sourced from PubChem (CID 60528086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).