3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol

C12H22N2OS — CID 146353391

IUPAC3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol
SMILESCC(C)(C)Cc1nnc(CC(C)(C)CS)o1
InChIInChI=1S/C12H22N2OS/c1-11(2,3)6-9-13-14-10(15-9)7-12(4,5)8-16/h16H,6-8H2,1-5H3
InChIKeyZCEWCEOOXCBZFV-UHFFFAOYSA-N
MW242.39 g/mol
LogP3.16
Rot. Bonds4

About 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol

3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol (PubChem CID 146353391) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol.

Molecular Properties

Compound Name3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol
PubChem CID146353391
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol
SMILESCC(C)(C)Cc1nnc(CC(C)(C)CS)o1
InChIInChI=1S/C12H22N2OS/c1-11(2,3)6-9-13-14-10(15-9)7-12(4,5)8-16/h16H,6-8H2,1-5H3
InChIKeyZCEWCEOOXCBZFV-UHFFFAOYSA-N
XLogP3.16
TPSA38.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol?
The IUPAC name of 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol (CID 146353391) is 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol.
What is the SMILES notation for 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol?
The canonical SMILES for 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol is CC(C)(C)Cc1nnc(CC(C)(C)CS)o1.
What is the InChIKey of 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol?
The InChIKey is ZCEWCEOOXCBZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-11(2,3)6-9-13-14-10(15-9)7-12(4,5)8-16/h16H,6-8H2,1-5H3.
What are the key properties of 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol?
3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol has a molecular weight of 242.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropane-1-thiol is sourced from PubChem (CID 146353391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).