3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol

C12H16N4OS — CID 110878049

IUPAC3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol
SMILESCc1cccc(C)c1-n1nnnc1SCCCO
InChIInChI=1S/C12H16N4OS/c1-9-5-3-6-10(2)11(9)16-12(13-14-15-16)18-8-4-7-17/h3,5-6,17H,4,7-8H2,1-2H3
InChIKeyGUNPDSFQHRGEMM-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.75
Rot. Bonds5

About 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol

3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol (PubChem CID 110878049) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol
PubChem CID110878049
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol
SMILESCc1cccc(C)c1-n1nnnc1SCCCO
InChIInChI=1S/C12H16N4OS/c1-9-5-3-6-10(2)11(9)16-12(13-14-15-16)18-8-4-7-17/h3,5-6,17H,4,7-8H2,1-2H3
InChIKeyGUNPDSFQHRGEMM-UHFFFAOYSA-N
XLogP1.75
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole
CID 78814972
1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole
CID 7532915
1-(2,6-dimethylphenyl)-5-methylsulfanyltetrazole
CID 576491
4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
CID 110931391
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate
CID 7660949
5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole
CID 78797821
4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
CID 110931313
5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole
CID 598194
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 7660892
1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole
CID 47110053
1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole
CID 112771287

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol?
The IUPAC name of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol (CID 110878049) is 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol is Cc1cccc(C)c1-n1nnnc1SCCCO.
What is the InChIKey of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol?
The InChIKey is GUNPDSFQHRGEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-9-5-3-6-10(2)11(9)16-12(13-14-15-16)18-8-4-7-17/h3,5-6,17H,4,7-8H2,1-2H3.
What are the key properties of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol?
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol has a molecular weight of 264.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 110878049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).