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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole
CID 66037128
1-(2,2-dimethoxyethyl)-5-[2-(3-methoxypropoxy)ethylsulfanyl]tetrazole
CID 103184249
1-[2-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylethyl]-4-methylpiperazine
CID 82888087
1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole
CID 103015619
1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole
CID 114531963
1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole
CID 107054515
1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole
CID 66153085
2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine
CID 115982457
6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712580
N-(2-cyano-3-methylbutan-2-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
CID 46648587
2,2-dimethyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile
CID 106712592
ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700352

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).