methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate

C15H14N4O5S — CID 11894084

IUPACmethyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnn([C@H]3CC(=O)[C@H]4OC[C@@H]3O4)c2=S)cc1
InChIInChI=1S/C15H14N4O5S/c1-22-13(21)8-2-4-9(5-3-8)18-15(25)19(17-16-18)10-6-11(20)14-23-7-12(10)24-14/h2-5,10,12,14H,6-7H2,1H3/t10-,12-,14-/m0/s1
InChIKeyADFLCQGWUFAUMK-JKOKRWQUSA-N
MW362.37 g/mol
LogP0.84
Rot. Bonds3

About methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate

methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate (PubChem CID 11894084) has the molecular formula C15H14N4O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate
PubChem CID11894084
Molecular FormulaC15H14N4O5S
Molecular Weight362.37 g/mol
Exact Mass362.07
IUPAC Namemethyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnn([C@H]3CC(=O)[C@H]4OC[C@@H]3O4)c2=S)cc1
InChIInChI=1S/C15H14N4O5S/c1-22-13(21)8-2-4-9(5-3-8)18-15(25)19(17-16-18)10-6-11(20)14-23-7-12(10)24-14/h2-5,10,12,14H,6-7H2,1H3/t10-,12-,14-/m0/s1
InChIKeyADFLCQGWUFAUMK-JKOKRWQUSA-N
XLogP0.84
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate with MolForge

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Related Compounds

(1S,2R,5S)-2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7236034
6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one
CID 43915225
2-[4-[2-[4-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 4650832
(1S,2S,5R)-2-[4-[2-[4-[(1R,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 98063206
[[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
CID 4988631
(1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 98226083
(1S,2S,5S)-2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7103922
2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 3948349
methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate
CID 102064566
(1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 1264042
(1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6548509
(1S,2S,5S)-2-[4-benzyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7567642

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate (CID 11894084) is methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate is COC(=O)c1ccc(-n2nnn([C@H]3CC(=O)[C@H]4OC[C@@H]3O4)c2=S)cc1.
What is the InChIKey of methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate?
The InChIKey is ADFLCQGWUFAUMK-JKOKRWQUSA-N. The full InChI is InChI=1S/C15H14N4O5S/c1-22-13(21)8-2-4-9(5-3-8)18-15(25)19(17-16-18)10-6-11(20)14-23-7-12(10)24-14/h2-5,10,12,14H,6-7H2,1H3/t10-,12-,14-/m0/s1.
What are the key properties of methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate?
methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate has a molecular weight of 362.37 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate is sourced from PubChem (CID 11894084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).