5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole

C13H16N4OS — CID 8003667

IUPAC5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole
SMILESc1ccc(-n2nnnc2SC[C@H]2CCCCO2)cc1
InChIInChI=1S/C13H16N4OS/c1-2-6-11(7-3-1)17-13(14-15-16-17)19-10-12-8-4-5-9-18-12/h1-3,6-7,12H,4-5,8-10H2/t12-/m1/s1
InChIKeyGSZAXHGGILUPGF-GFCCVEGCSA-N
MW276.36 g/mol
LogP2.32
Rot. Bonds4

About 5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole

5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole (PubChem CID 8003667) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole
PubChem CID8003667
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole
SMILESc1ccc(-n2nnnc2SC[C@H]2CCCCO2)cc1
InChIInChI=1S/C13H16N4OS/c1-2-6-11(7-3-1)17-13(14-15-16-17)19-10-12-8-4-5-9-18-12/h1-3,6-7,12H,4-5,8-10H2/t12-/m1/s1
InChIKeyGSZAXHGGILUPGF-GFCCVEGCSA-N
XLogP2.32
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole
CID 75412675
1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole
CID 47124186
1-(2-methoxy-5-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)tetrazole
CID 2997968
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2122586
3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 41134175
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
[4-(oxan-2-ylmethyl)-1-(1-phenyltetrazol-5-yl)piperidin-4-yl]methanol
CID 56752872
2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2963604
N-[[(2S)-oxolan-2-yl]methyl]-1-phenyltetrazol-5-amine
CID 8001539
3-(oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 96580253

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole?
The IUPAC name of 5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole (CID 8003667) is 5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole?
The canonical SMILES for 5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole is c1ccc(-n2nnnc2SC[C@H]2CCCCO2)cc1.
What is the InChIKey of 5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole?
The InChIKey is GSZAXHGGILUPGF-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-2-6-11(7-3-1)17-13(14-15-16-17)19-10-12-8-4-5-9-18-12/h1-3,6-7,12H,4-5,8-10H2/t12-/m1/s1.
What are the key properties of 5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole?
5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole has a molecular weight of 276.36 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole is sourced from PubChem (CID 8003667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).