5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile

C12H18N2OS — CID 103721506

IUPAC5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile
SMILESCc1nc(SCCCC(C)(C)C#N)oc1C
InChIInChI=1S/C12H18N2OS/c1-9-10(2)15-11(14-9)16-7-5-6-12(3,4)8-13/h5-7H2,1-4H3
InChIKeyRDELHMJSVAEXPR-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.71
Rot. Bonds5

About 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile

5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile (PubChem CID 103721506) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile
PubChem CID103721506
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile
SMILESCc1nc(SCCCC(C)(C)C#N)oc1C
InChIInChI=1S/C12H18N2OS/c1-9-10(2)15-11(14-9)16-7-5-6-12(3,4)8-13/h5-7H2,1-4H3
InChIKeyRDELHMJSVAEXPR-UHFFFAOYSA-N
XLogP3.71
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile (CID 103721506) is 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile is Cc1nc(SCCCC(C)(C)C#N)oc1C.
What is the InChIKey of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile?
The InChIKey is RDELHMJSVAEXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9-10(2)15-11(14-9)16-7-5-6-12(3,4)8-13/h5-7H2,1-4H3.
What are the key properties of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile?
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile has a molecular weight of 238.36 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 103721506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).