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

C18H22N2O4S — CID 11921455

IUPAC(1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@H](n2nc(C34CC5CC(CC(C5)C3)C4)oc2=S)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C18H22N2O4S/c21-13-4-12(14-8-22-15(13)23-14)20-17(25)24-16(19-20)18-5-9-1-10(6-18)3-11(2-9)7-18/h9-12,14-15H,1-8H2/t9?,10?,11?,12-,14+,15+,18?/m0/s1
InChIKeyWMNBRSOAKOGCEM-YTFNZORRSA-N
MW362.45 g/mol
LogP2.93
Rot. Bonds2

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

(1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 11921455) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID11921455
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@H](n2nc(C34CC5CC(CC(C5)C3)C4)oc2=S)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C18H22N2O4S/c21-13-4-12(14-8-22-15(13)23-14)20-17(25)24-16(19-20)18-5-9-1-10(6-18)3-11(2-9)7-18/h9-12,14-15H,1-8H2/t9?,10?,11?,12-,14+,15+,18?/m0/s1
InChIKeyWMNBRSOAKOGCEM-YTFNZORRSA-N
XLogP2.93
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-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 (1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 11921455) is (1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1C[C@H](n2nc(C34CC5CC(CC(C5)C3)C4)oc2=S)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is WMNBRSOAKOGCEM-YTFNZORRSA-N. The full InChI is InChI=1S/C18H22N2O4S/c21-13-4-12(14-8-22-15(13)23-14)20-17(25)24-16(19-20)18-5-9-1-10(6-18)3-11(2-9)7-18/h9-12,14-15H,1-8H2/t9?,10?,11?,12-,14+,15+,18?/m0/s1.
What are the key properties of (1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 362.45 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 11921455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).