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

C19H18N2O6S — CID 124553998

IUPAC(1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@@H](n2c(=S)n([C@H]3CC(=O)[C@H]4OC[C@H]3O4)c3ccccc32)[C@H]2CO[C@H]1O2
InChIInChI=1S/C19H18N2O6S/c22-13-5-11(15-7-24-17(13)26-15)20-9-3-1-2-4-10(9)21(19(20)28)12-6-14(23)18-25-8-16(12)27-18/h1-4,11-12,15-18H,5-8H2/t11-,12+,15-,16-,17+,18+/m1/s1
InChIKeyRQGIDQQMSDJKIJ-AJBGNORXSA-N
MW402.43 g/mol
LogP1.68
Rot. Bonds2

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

(1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 124553998) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is (1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID124553998
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name(1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@@H](n2c(=S)n([C@H]3CC(=O)[C@H]4OC[C@H]3O4)c3ccccc32)[C@H]2CO[C@H]1O2
InChIInChI=1S/C19H18N2O6S/c22-13-5-11(15-7-24-17(13)26-15)20-9-3-1-2-4-10(9)21(19(20)28)12-6-14(23)18-25-8-16(12)27-18/h1-4,11-12,15-18H,5-8H2/t11-,12+,15-,16-,17+,18+/m1/s1
InChIKeyRQGIDQQMSDJKIJ-AJBGNORXSA-N
XLogP1.68
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 124553998) is (1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1C[C@@H](n2c(=S)n([C@H]3CC(=O)[C@H]4OC[C@H]3O4)c3ccccc32)[C@H]2CO[C@H]1O2.
What is the InChIKey of (1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is RQGIDQQMSDJKIJ-AJBGNORXSA-N. The full InChI is InChI=1S/C19H18N2O6S/c22-13-5-11(15-7-24-17(13)26-15)20-9-3-1-2-4-10(9)21(19(20)28)12-6-14(23)18-25-8-16(12)27-18/h1-4,11-12,15-18H,5-8H2/t11-,12+,15-,16-,17+,18+/m1/s1.
What are the key properties of (1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 402.43 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 124553998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).