4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide

C7H16N2OS — CID 157340653

IUPAC4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide
SMILESC=S1(=O)CN(C(C)(C)C)CN1
InChIInChI=1S/C7H16N2OS/c1-7(2,3)9-5-8-11(4,10)6-9/h4-6H2,1-3H3,(H,8,10)
InChIKeyIKEACHAJQVGRBK-UHFFFAOYSA-N
MW176.28 g/mol
LogP0.24
Rot. Bonds

About 4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide

4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide (PubChem CID 157340653) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide.

Molecular Properties

Compound Name4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide
PubChem CID157340653
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide
SMILESC=S1(=O)CN(C(C)(C)C)CN1
InChIInChI=1S/C7H16N2OS/c1-7(2,3)9-5-8-11(4,10)6-9/h4-6H2,1-3H3,(H,8,10)
InChIKeyIKEACHAJQVGRBK-UHFFFAOYSA-N
XLogP0.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane
CID 159692556
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CID 121307608
8-tert-butyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 155396956
5-tert-butyl-1,3,5-triazinane-2-thione
CID 2806856
1-tert-butyl-5-methyl-2,6-dihydropyridin-3-one
CID 592338
1,5-ditert-butyl-1,3,5-triazinan-2-one
CID 15121486
1-tert-butyl-3-methylideneazetidine
CID 58311563
2-tert-butyl-6,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 142196715
1,4-ditert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazine
CID 172546515
1,4-ditert-butyl-2,2,3,3,5,5,6,6-octatritiopiperazine
CID 118606012
1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc
CID 162271168
1-tert-butyl-3-methylimidazolidine
CID 89297174

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide?
The IUPAC name of 4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide (CID 157340653) is 4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide.
What is the SMILES notation for 4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide?
The canonical SMILES for 4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide is C=S1(=O)CN(C(C)(C)C)CN1.
What is the InChIKey of 4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide?
The InChIKey is IKEACHAJQVGRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-7(2,3)9-5-8-11(4,10)6-9/h4-6H2,1-3H3,(H,8,10).
What are the key properties of 4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide?
4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide has a molecular weight of 176.28 g/mol, XLogP of 0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methylidene-1,2,4-thiadiazolidine 1-oxide is sourced from PubChem (CID 157340653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).