5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole

C11H12N4O2S — CID 4592616

IUPAC5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
SMILESCn1nnnc1SCC1COc2ccccc2O1
InChIInChI=1S/C11H12N4O2S/c1-15-11(12-13-14-15)18-7-8-6-16-9-4-2-3-5-10(9)17-8/h2-5,8H,6-7H2,1H3
InChIKeyVFUWYCXIVAQLLU-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.14
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole

5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole (PubChem CID 4592616) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
PubChem CID4592616
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
SMILESCn1nnnc1SCC1COc2ccccc2O1
InChIInChI=1S/C11H12N4O2S/c1-15-11(12-13-14-15)18-7-8-6-16-9-4-2-3-5-10(9)17-8/h2-5,8H,6-7H2,1H3
InChIKeyVFUWYCXIVAQLLU-UHFFFAOYSA-N
XLogP1.14
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 17448462
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 40560885
4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine
CID 9378611
4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 2480714
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18098756
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7472644
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 99644599
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 25393758
2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]ethanol
CID 66365603
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole
CID 686008
2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate
CID 77061065
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine
CID 106678680

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole (CID 4592616) is 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole is Cn1nnnc1SCC1COc2ccccc2O1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole?
The InChIKey is VFUWYCXIVAQLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-15-11(12-13-14-15)18-7-8-6-16-9-4-2-3-5-10(9)17-8/h2-5,8H,6-7H2,1H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole?
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole has a molecular weight of 264.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole is sourced from PubChem (CID 4592616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).