(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'}

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Related Compounds

5-tert-butyl-3-(fluoromethyl)-1,2,4-oxadiazole
CID 176864350
5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 130636836
3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole
CID 61372910
5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 78850842
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanol
CID 43502552
(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate
CID 135204657
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908645
(5-ethyl-1,2,4-oxadiazol-3-yl)methanethiol
CID 130569000
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-propylamino]ethanol
CID 60775229
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
CID 43352518
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]pentan-2-amine
CID 115927669
(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate
CID 65211913

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).