1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone

C16H20N4O3S — CID 94797823

IUPAC1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(C)cc1C(=O)CSc1nnnn1C[C@@H]1CCCO1
InChIInChI=1S/C16H20N4O3S/c1-11-5-6-15(22-2)13(8-11)14(21)10-24-16-17-18-19-20(16)9-12-4-3-7-23-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyVTKJCEQEVZYLGT-LBPRGKRZSA-N
MW348.43 g/mol
LogP2.14
Rot. Bonds7

About 1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone

1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone (PubChem CID 94797823) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
PubChem CID94797823
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(C)cc1C(=O)CSc1nnnn1C[C@@H]1CCCO1
InChIInChI=1S/C16H20N4O3S/c1-11-5-6-15(22-2)13(8-11)14(21)10-24-16-17-18-19-20(16)9-12-4-3-7-23-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyVTKJCEQEVZYLGT-LBPRGKRZSA-N
XLogP2.14
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone with MolForge

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 18099029
5-chloro-2-methoxy-N'-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 146087102
2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone
CID 52511255
2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 51259109
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 41155382
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615661
N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 9454076
2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
CID 25348283
N-(2,6-dimethylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259079
N-[(4-methoxyphenyl)carbamoyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46640592
N-[2-(4-methoxyphenyl)ethyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 51561653
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 9450458

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone (CID 94797823) is 1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone is COc1ccc(C)cc1C(=O)CSc1nnnn1C[C@@H]1CCCO1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
The InChIKey is VTKJCEQEVZYLGT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-11-5-6-15(22-2)13(8-11)14(21)10-24-16-17-18-19-20(16)9-12-4-3-7-23-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone has a molecular weight of 348.43 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 94797823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).