(1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

C10H13N3O3S — CID 6987692

IUPAC(1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1nn([C@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c(=S)n1C
InChIInChI=1S/C10H13N3O3S/c1-5-11-13(10(17)12(5)2)6-3-7(14)9-15-4-8(6)16-9/h6,8-9H,3-4H2,1-2H3/t6-,8-,9+/m0/s1
InChIKeyAYYZZHSYJJJJME-CNUIFLNQSA-N
MW255.30 g/mol
LogP0.51
Rot. Bonds1

About (1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

(1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 6987692) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is (1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID6987692
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name(1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1nn([C@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c(=S)n1C
InChIInChI=1S/C10H13N3O3S/c1-5-11-13(10(17)12(5)2)6-3-7(14)9-15-4-8(6)16-9/h6,8-9H,3-4H2,1-2H3/t6-,8-,9+/m0/s1
InChIKeyAYYZZHSYJJJJME-CNUIFLNQSA-N
XLogP0.51
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 6987692) is (1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one is Cc1nn([C@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c(=S)n1C.
What is the InChIKey of (1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is AYYZZHSYJJJJME-CNUIFLNQSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-5-11-13(10(17)12(5)2)6-3-7(14)9-15-4-8(6)16-9/h6,8-9H,3-4H2,1-2H3/t6-,8-,9+/m0/s1.
What are the key properties of (1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 255.30 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 6987692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).