6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one

C14H14N4O3S — CID 43915225

IUPAC6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one
SMILESO=C1CC(n2nnn(-c3ccccc3)c2=S)C2CCOC1O2
InChIInChI=1S/C14H14N4O3S/c19-11-8-10(12-6-7-20-13(11)21-12)18-14(22)17(15-16-18)9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2
InChIKeyMBFWBCWJJYGLLV-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.44
Rot. Bonds2

About 6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one

6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one (PubChem CID 43915225) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one.

Molecular Properties

Compound Name6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one
PubChem CID43915225
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one
SMILESO=C1CC(n2nnn(-c3ccccc3)c2=S)C2CCOC1O2
InChIInChI=1S/C14H14N4O3S/c19-11-8-10(12-6-7-20-13(11)21-12)18-14(22)17(15-16-18)9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2
InChIKeyMBFWBCWJJYGLLV-UHFFFAOYSA-N
XLogP1.44
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one with MolForge

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Related Compounds

2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 4597805
(1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11895991
(1S,2R,5R)-2-[4-[4-[chloro(difluoro)methoxy]phenyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6553785
2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 4517588
methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate
CID 11894084
2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 3489804
(1S,2R,5S)-2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7236034
(1R,2R,5S)-2-(3-anilino-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11865324
(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-[2-[4-[(1R,2R,5S)-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 133269092
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,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

Frequently Asked Questions

What is the IUPAC name of 6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one?
The IUPAC name of 6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one (CID 43915225) is 6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one.
What is the SMILES notation for 6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one?
The canonical SMILES for 6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one is O=C1CC(n2nnn(-c3ccccc3)c2=S)C2CCOC1O2.
What is the InChIKey of 6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one?
The InChIKey is MBFWBCWJJYGLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c19-11-8-10(12-6-7-20-13(11)21-12)18-14(22)17(15-16-18)9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2.
What are the key properties of 6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one?
6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one has a molecular weight of 318.36 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one is sourced from PubChem (CID 43915225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).