6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile

C13H23N5O2S — CID 106714598

IUPAC6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile
SMILESCOC(Cn1nnnc1SCCCCC(C)(C)C#N)OC
InChIInChI=1S/C13H23N5O2S/c1-13(2,10-14)7-5-6-8-21-12-15-16-17-18(12)9-11(19-3)20-4/h11H,5-9H2,1-4H3
InChIKeyYGUKLXMTPMISKI-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.10
Rot. Bonds10

About 6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile

6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile (PubChem CID 106714598) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is 6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile
PubChem CID106714598
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile
SMILESCOC(Cn1nnnc1SCCCCC(C)(C)C#N)OC
InChIInChI=1S/C13H23N5O2S/c1-13(2,10-14)7-5-6-8-21-12-15-16-17-18(12)9-11(19-3)20-4/h11H,5-9H2,1-4H3
InChIKeyYGUKLXMTPMISKI-UHFFFAOYSA-N
XLogP2.10
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile (CID 106714598) is 6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile is COC(Cn1nnnc1SCCCCC(C)(C)C#N)OC.
What is the InChIKey of 6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile?
The InChIKey is YGUKLXMTPMISKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-13(2,10-14)7-5-6-8-21-12-15-16-17-18(12)9-11(19-3)20-4/h11H,5-9H2,1-4H3.
What are the key properties of 6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile?
6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile has a molecular weight of 313.43 g/mol, XLogP of 2.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106714598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).