5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide

C14H24OS2 — CID 22421052

IUPAC5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide
SMILESCC(C)(C)C#CC1SCC(C(C)(C)C)CS1=O
InChIInChI=1S/C14H24OS2/c1-13(2,3)8-7-12-16-9-11(10-17(12)15)14(4,5)6/h11-12H,9-10H2,1-6H3
InChIKeyFYPKYJKPELWKDO-UHFFFAOYSA-N
MW272.48 g/mol
LogP3.52
Rot. Bonds

About 5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide

5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide (PubChem CID 22421052) has the molecular formula C14H24OS2 and a molecular weight of 272.48 g/mol. Its IUPAC name is 5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide
PubChem CID22421052
Molecular FormulaC14H24OS2
Molecular Weight272.48 g/mol
Exact Mass272.13
IUPAC Name5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide
SMILESCC(C)(C)C#CC1SCC(C(C)(C)C)CS1=O
InChIInChI=1S/C14H24OS2/c1-13(2,3)8-7-12-16-9-11(10-17(12)15)14(4,5)6/h11-12H,9-10H2,1-6H3
InChIKeyFYPKYJKPELWKDO-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-tert-butyl-2-prop-1-ynyl-1,3-dithiane
CID 22421009
(5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride
CID 10254249
5-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane
CID 54207017
2-(3,3-dimethylbut-1-ynyl)oxirane
CID 118333404
(3R,5R)-3,5-ditert-butylthiane
CID 71394451
(3S,5R)-3,5-ditert-butylthiane
CID 71358564
(2R,3S,5S)-5-tert-butyl-2-(4-ethynylphenyl)-1,3-oxathiane 3-oxide
CID 10378750
3-tert-butylthiane
CID 89424239
4-tert-butylthiane 1-oxide;3-tert-butylthietane 1-oxide;3-tert-butylthiolane 1-oxide
CID 161351833
(5-tert-butyl-1,3-dithian-2-yl)-dimethyl-methylsulfanylphosphanium
CID 10365525
carbanide;4,4-dimethylpent-2-yne;methane;methanone;bis(yttrium)
CID 158819909
(5-tert-butyl-1,3-dithian-2-yl)-methyl-diphenylphosphanium chloride
CID 10431723

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide?
The IUPAC name of 5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide (CID 22421052) is 5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide.
What is the SMILES notation for 5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide?
The canonical SMILES for 5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide is CC(C)(C)C#CC1SCC(C(C)(C)C)CS1=O.
What is the InChIKey of 5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide?
The InChIKey is FYPKYJKPELWKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OS2/c1-13(2,3)8-7-12-16-9-11(10-17(12)15)14(4,5)6/h11-12H,9-10H2,1-6H3.
What are the key properties of 5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide?
5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide has a molecular weight of 272.48 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(3,3-dimethylbut-1-ynyl)-1,3-dithiane 1-oxide is sourced from PubChem (CID 22421052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).