6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile

C11H17N3S — CID 106832428

IUPAC6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCSc1ncc[nH]1
InChIInChI=1S/C11H17N3S/c1-11(2,9-12)5-3-4-8-15-10-13-6-7-14-10/h6-7H,3-5,8H2,1-2H3,(H,13,14)
InChIKeyCSCUOICOSWXNDZ-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.22
Rot. Bonds6

About 6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile

6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile (PubChem CID 106832428) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile
PubChem CID106832428
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCSc1ncc[nH]1
InChIInChI=1S/C11H17N3S/c1-11(2,9-12)5-3-4-8-15-10-13-6-7-14-10/h6-7H,3-5,8H2,1-2H3,(H,13,14)
InChIKeyCSCUOICOSWXNDZ-UHFFFAOYSA-N
XLogP3.22
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile
CID 103705449
2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile
CID 107781637
5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 107781641
2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile
CID 114000910
4-(1H-imidazol-2-ylsulfanyl)butan-1-ol
CID 107780906
2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile
CID 136980818
9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol
CID 107784739
5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol
CID 107784746
2-(3-bromopropylsulfanyl)-1H-imidazole
CID 107779117
3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 19031092
2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide
CID 107781855
3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 107781358

Frequently Asked Questions

What is the IUPAC name of 6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile (CID 106832428) is 6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCSc1ncc[nH]1.
What is the InChIKey of 6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile?
The InChIKey is CSCUOICOSWXNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-11(2,9-12)5-3-4-8-15-10-13-6-7-14-10/h6-7H,3-5,8H2,1-2H3,(H,13,14).
What are the key properties of 6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile?
6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile has a molecular weight of 223.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106832428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).