3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one

C12H12N4O3S — CID 3491678

IUPAC3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
SMILESCOc1ccc(-n2nnnc2SC2CCOC2=O)cc1
InChIInChI=1S/C12H12N4O3S/c1-18-9-4-2-8(3-5-9)16-12(13-14-15-16)20-10-6-7-19-11(10)17/h2-5,10H,6-7H2,1H3
InChIKeyNQFCTJSKZQZEDK-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.08
Rot. Bonds4

About 3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one

3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one (PubChem CID 3491678) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
PubChem CID3491678
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
SMILESCOc1ccc(-n2nnnc2SC2CCOC2=O)cc1
InChIInChI=1S/C12H12N4O3S/c1-18-9-4-2-8(3-5-9)16-12(13-14-15-16)20-10-6-7-19-11(10)17/h2-5,10H,6-7H2,1H3
InChIKeyNQFCTJSKZQZEDK-UHFFFAOYSA-N
XLogP1.08
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
CID 17431097
(3S)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7812958
(3S)-3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one
CID 7041360
(3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2520788
(3S)-3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2611908
(3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 6601436
(3R)-3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7278268
(3S)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7149694
3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one
CID 79518893
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2389910
5-cyclopropyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 60564102
(3S)-3-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7515781

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one?
The IUPAC name of 3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one (CID 3491678) is 3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one?
The canonical SMILES for 3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one is COc1ccc(-n2nnnc2SC2CCOC2=O)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one?
The InChIKey is NQFCTJSKZQZEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-18-9-4-2-8(3-5-9)16-12(13-14-15-16)20-10-6-7-19-11(10)17/h2-5,10H,6-7H2,1H3.
What are the key properties of 3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one?
3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one has a molecular weight of 292.32 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one is sourced from PubChem (CID 3491678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).