(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol

C7H12N2OS — CID 151668705

IUPAC(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol
SMILESCC(C)(C)c1nc(CS)no1
InChIInChI=1S/C7H12N2OS/c1-7(2,3)6-8-5(4-11)9-10-6/h11H,4H2,1-3H3
InChIKeyDUQRYMVRYSCLEE-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.80
Rot. Bonds1

About (5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol

(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol (PubChem CID 151668705) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is (5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol.

Molecular Properties

Compound Name(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol
PubChem CID151668705
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol
SMILESCC(C)(C)c1nc(CS)no1
InChIInChI=1S/C7H12N2OS/c1-7(2,3)6-8-5(4-11)9-10-6/h11H,4H2,1-3H3
InChIKeyDUQRYMVRYSCLEE-UHFFFAOYSA-N
XLogP1.80
TPSA38.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol 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 (5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol?
The IUPAC name of (5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol (CID 151668705) is (5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol.
What is the SMILES notation for (5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol?
The canonical SMILES for (5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol is CC(C)(C)c1nc(CS)no1.
What is the InChIKey of (5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol?
The InChIKey is DUQRYMVRYSCLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-7(2,3)6-8-5(4-11)9-10-6/h11H,4H2,1-3H3.
What are the key properties of (5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol?
(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol has a molecular weight of 172.25 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol is sourced from PubChem (CID 151668705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).