(3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one

C13H14N4O2S — CID 41367854

IUPAC(3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
SMILESCc1cccc(-n2nnnc2S[C@H]2C[C@@H](C)OC2=O)c1
InChIInChI=1S/C13H14N4O2S/c1-8-4-3-5-10(6-8)17-13(14-15-16-17)20-11-7-9(2)19-12(11)18/h3-6,9,11H,7H2,1-2H3/t9-,11+/m1/s1
InChIKeyVYKNDUFEUXLEMW-KOLCDFICSA-N
MW290.35 g/mol
LogP1.77
Rot. Bonds3

About (3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one

(3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one (PubChem CID 41367854) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is (3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
PubChem CID41367854
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name(3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
SMILESCc1cccc(-n2nnnc2S[C@H]2C[C@@H](C)OC2=O)c1
InChIInChI=1S/C13H14N4O2S/c1-8-4-3-5-10(6-8)17-13(14-15-16-17)20-11-7-9(2)19-12(11)18/h3-6,9,11H,7H2,1-2H3/t9-,11+/m1/s1
InChIKeyVYKNDUFEUXLEMW-KOLCDFICSA-N
XLogP1.77
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4589826
5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 39964266
(3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 41042328
(3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 41084708
4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine
CID 100818649
(3S,5S)-3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40719367
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
CID 17431097
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 17440342
(3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40719503
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 21178908
(3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25385728
2-(1-phenyltetrazol-5-yl)sulfanylcyclopentan-1-one
CID 4825695

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one?
The IUPAC name of (3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one (CID 41367854) is (3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one.
What is the SMILES notation for (3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one?
The canonical SMILES for (3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one is Cc1cccc(-n2nnnc2S[C@H]2C[C@@H](C)OC2=O)c1.
What is the InChIKey of (3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one?
The InChIKey is VYKNDUFEUXLEMW-KOLCDFICSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-8-4-3-5-10(6-8)17-13(14-15-16-17)20-11-7-9(2)19-12(11)18/h3-6,9,11H,7H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of (3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one?
(3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one has a molecular weight of 290.35 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyl-3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one is sourced from PubChem (CID 41367854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).