(1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

C14H14N4O3S — CID 11895991

IUPAC(1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccc(-n2nnn([C@@H]3CC(=O)[C@H]4OC[C@@H]3O4)c2=S)cc1
InChIInChI=1S/C14H14N4O3S/c1-8-2-4-9(5-3-8)17-14(22)18(16-15-17)10-6-11(19)13-20-7-12(10)21-13/h2-5,10,12-13H,6-7H2,1H3/t10-,12+,13+/m1/s1
InChIKeyXNPLFXSRZOREKO-WXHSDQCUSA-N
MW318.36 g/mol
LogP1.36
Rot. Bonds2

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

(1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 11895991) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is (1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID11895991
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name(1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccc(-n2nnn([C@@H]3CC(=O)[C@H]4OC[C@@H]3O4)c2=S)cc1
InChIInChI=1S/C14H14N4O3S/c1-8-2-4-9(5-3-8)17-14(22)18(16-15-17)10-6-11(19)13-20-7-12(10)21-13/h2-5,10,12-13H,6-7H2,1H3/t10-,12+,13+/m1/s1
InChIKeyXNPLFXSRZOREKO-WXHSDQCUSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 11895991) is (1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is Cc1ccc(-n2nnn([C@@H]3CC(=O)[C@H]4OC[C@@H]3O4)c2=S)cc1.
What is the InChIKey of (1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is XNPLFXSRZOREKO-WXHSDQCUSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-8-2-4-9(5-3-8)17-14(22)18(16-15-17)10-6-11(19)13-20-7-12(10)21-13/h2-5,10,12-13H,6-7H2,1H3/t10-,12+,13+/m1/s1.
What are the key properties of (1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 318.36 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 11895991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).