5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole

C12H14N4O2S — CID 75412675

IUPAC5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole
SMILESc1ccc(-n2nnnc2SCC2CCOCO2)cc1
InChIInChI=1S/C12H14N4O2S/c1-2-4-10(5-3-1)16-12(13-14-15-16)19-8-11-6-7-17-9-18-11/h1-5,11H,6-9H2
InChIKeyPJJUQKLQFOMGDF-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.52
Rot. Bonds4

About 5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole

5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole (PubChem CID 75412675) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole.

Molecular Properties

Compound Name5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole
PubChem CID75412675
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole
SMILESc1ccc(-n2nnnc2SCC2CCOCO2)cc1
InChIInChI=1S/C12H14N4O2S/c1-2-4-10(5-3-1)16-12(13-14-15-16)19-8-11-6-7-17-9-18-11/h1-5,11H,6-9H2
InChIKeyPJJUQKLQFOMGDF-UHFFFAOYSA-N
XLogP1.52
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole
CID 8003667
2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid
CID 70557364
5-[(2-methylphenyl)methylsulfanyl]-1-phenyltetrazole
CID 3638084
1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole
CID 47124186
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2122586
4-[5-[(5-methyloxolan-2-yl)methylsulfanyl]tetrazol-1-yl]phenol
CID 103136869
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 166219590
(3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one
CID 124743886
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2408269
4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol
CID 15944365

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole?
The IUPAC name of 5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole (CID 75412675) is 5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole.
What is the SMILES notation for 5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole?
The canonical SMILES for 5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole is c1ccc(-n2nnnc2SCC2CCOCO2)cc1.
What is the InChIKey of 5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole?
The InChIKey is PJJUQKLQFOMGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-2-4-10(5-3-1)16-12(13-14-15-16)19-8-11-6-7-17-9-18-11/h1-5,11H,6-9H2.
What are the key properties of 5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole?
5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole has a molecular weight of 278.34 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole is sourced from PubChem (CID 75412675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).