2-tert-butyl-2-methyl-1,3-dithiane 1-oxide

C9H18OS2 — CID 13072777

IUPAC2-tert-butyl-2-methyl-1,3-dithiane 1-oxide
SMILESCC(C)(C)C1(C)SCCCS1=O
InChIInChI=1S/C9H18OS2/c1-8(2,3)9(4)11-6-5-7-12(9)10/h5-7H2,1-4H3
InChIKeyYZQUHWYGXJPKOL-UHFFFAOYSA-N
MW206.38 g/mol
LogP2.63
Rot. Bonds

About 2-tert-butyl-2-methyl-1,3-dithiane 1-oxide

2-tert-butyl-2-methyl-1,3-dithiane 1-oxide (PubChem CID 13072777) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 2-tert-butyl-2-methyl-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name2-tert-butyl-2-methyl-1,3-dithiane 1-oxide
PubChem CID13072777
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name2-tert-butyl-2-methyl-1,3-dithiane 1-oxide
SMILESCC(C)(C)C1(C)SCCCS1=O
InChIInChI=1S/C9H18OS2/c1-8(2,3)9(4)11-6-5-7-12(9)10/h5-7H2,1-4H3
InChIKeyYZQUHWYGXJPKOL-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol
CID 100920863
(2S)-2-methyl-2-prop-2-enyl-1,3-dithiane 1-oxide
CID 100920868
1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14710453
1-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14943541
(2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide
CID 100920855
ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate
CID 10589916
(3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid
CID 124857814
2,2-dimethylthiolane 1-oxide
CID 54564152
(2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 10913566
2,2-dimethyl-1-[(1S,2S)-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 11806231
2,2-dimethyl-1-(1-oxo-1,3-dithian-2-yl)propan-1-one
CID 73110536
N-(2-aminocyclopropyl)-2-methylthiolane-2-carboxamide
CID 81451810

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-methyl-1,3-dithiane 1-oxide?
The IUPAC name of 2-tert-butyl-2-methyl-1,3-dithiane 1-oxide (CID 13072777) is 2-tert-butyl-2-methyl-1,3-dithiane 1-oxide.
What is the SMILES notation for 2-tert-butyl-2-methyl-1,3-dithiane 1-oxide?
The canonical SMILES for 2-tert-butyl-2-methyl-1,3-dithiane 1-oxide is CC(C)(C)C1(C)SCCCS1=O.
What is the InChIKey of 2-tert-butyl-2-methyl-1,3-dithiane 1-oxide?
The InChIKey is YZQUHWYGXJPKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c1-8(2,3)9(4)11-6-5-7-12(9)10/h5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-2-methyl-1,3-dithiane 1-oxide?
2-tert-butyl-2-methyl-1,3-dithiane 1-oxide has a molecular weight of 206.38 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-methyl-1,3-dithiane 1-oxide is sourced from PubChem (CID 13072777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).