(5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane

C8H14N2O2S — CID 157369564

IUPAC(5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)c1nnc(C(C)(C)C)o1
InChIInChI=1S/C8H14N2O2S/c1-8(2,3)6-9-10-7(12-6)13(4,5)11/h4H2,1-3,5H3
InChIKeyKTRGSSDFORUEBV-UHFFFAOYSA-N
MW202.28 g/mol
LogP1.07
Rot. Bonds1

About (5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane

(5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane (PubChem CID 157369564) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is (5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Name(5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane
PubChem CID157369564
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name(5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)c1nnc(C(C)(C)C)o1
InChIInChI=1S/C8H14N2O2S/c1-8(2,3)6-9-10-7(12-6)13(4,5)11/h4H2,1-3,5H3
InChIKeyKTRGSSDFORUEBV-UHFFFAOYSA-N
XLogP1.07
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane?
The IUPAC name of (5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane (CID 157369564) is (5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for (5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane?
The canonical SMILES for (5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane is C=S(C)(=O)c1nnc(C(C)(C)C)o1.
What is the InChIKey of (5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane?
The InChIKey is KTRGSSDFORUEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-8(2,3)6-9-10-7(12-6)13(4,5)11/h4H2,1-3,5H3.
What are the key properties of (5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane?
(5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane has a molecular weight of 202.28 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1,3,4-oxadiazol-2-yl)-methyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 157369564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).