6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile

C13H20N2OS — CID 106832426

IUPAC6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile
SMILESCc1nc(SCCCCC(C)(C)C#N)oc1C
InChIInChI=1S/C13H20N2OS/c1-10-11(2)16-12(15-10)17-8-6-5-7-13(3,4)9-14/h5-8H2,1-4H3
InChIKeyBRLJHIVVHWPPOO-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.10
Rot. Bonds6

About 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile

6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile (PubChem CID 106832426) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile
PubChem CID106832426
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile
SMILESCc1nc(SCCCCC(C)(C)C#N)oc1C
InChIInChI=1S/C13H20N2OS/c1-10-11(2)16-12(15-10)17-8-6-5-7-13(3,4)9-14/h5-8H2,1-4H3
InChIKeyBRLJHIVVHWPPOO-UHFFFAOYSA-N
XLogP4.10
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.10
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 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile (CID 106832426) is 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile is Cc1nc(SCCCCC(C)(C)C#N)oc1C.
What is the InChIKey of 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile?
The InChIKey is BRLJHIVVHWPPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10-11(2)16-12(15-10)17-8-6-5-7-13(3,4)9-14/h5-8H2,1-4H3.
What are the key properties of 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile?
6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile has a molecular weight of 252.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106832426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).