5-methylsulfonyl-2-propan-2-yl-1,3-dithiane

C8H16O2S3 — CID 134895895

IUPAC5-methylsulfonyl-2-propan-2-yl-1,3-dithiane
SMILESCC(C)C1SCC(S(C)(=O)=O)CS1
InChIInChI=1S/C8H16O2S3/c1-6(2)8-11-4-7(5-12-8)13(3,9)10/h6-8H,4-5H2,1-3H3
InChIKeyJSHUGCLEFKQTKU-UHFFFAOYSA-N
MW240.41 g/mol
LogP1.86
Rot. Bonds2

About 5-methylsulfonyl-2-propan-2-yl-1,3-dithiane

5-methylsulfonyl-2-propan-2-yl-1,3-dithiane (PubChem CID 134895895) has the molecular formula C8H16O2S3 and a molecular weight of 240.41 g/mol. Its IUPAC name is 5-methylsulfonyl-2-propan-2-yl-1,3-dithiane.

Molecular Properties

Compound Name5-methylsulfonyl-2-propan-2-yl-1,3-dithiane
PubChem CID134895895
Molecular FormulaC8H16O2S3
Molecular Weight240.41 g/mol
Exact Mass240.03
IUPAC Name5-methylsulfonyl-2-propan-2-yl-1,3-dithiane
SMILESCC(C)C1SCC(S(C)(=O)=O)CS1
InChIInChI=1S/C8H16O2S3/c1-6(2)8-11-4-7(5-12-8)13(3,9)10/h6-8H,4-5H2,1-3H3
InChIKeyJSHUGCLEFKQTKU-UHFFFAOYSA-N
XLogP1.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Sulfonethylmethane
CID 6433
Diisobutyl sulfone
CID 139169
2-Tert-butyl-1,3-dithiane 1-oxide
CID 12477614
2,6-Dipropyl-1,4-dithiane 1,1,4,4-tetraoxide
CID 458309
1,4-Bis(tert-butylsulfonyl)butane
CID 284473
2,2-Dimethyl-1,3-dithiane 1,1,3,3-tetraoxide
CID 21723559
(1S,2S)-2-tert-butyl-1,3-dithiane 1-oxide
CID 12015131
(1S,2R)-2-tert-butyl-1,3-dithiane 1-oxide
CID 12477615
(1S,2S)-2-(2-methylpropyl)-1,3-dithiane 1-oxide
CID 135062723
(1S,2R)-2-(2-methylpropyl)-1,3-dithiane 1-oxide
CID 135080283
(2R,3S)-2-methyl-1,3-dithiane 1,1,3-trioxide
CID 139053352
(2R)-2-tert-butyl-1,3-dithiane 1-oxide
CID 21677415

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-propan-2-yl-1,3-dithiane?
The IUPAC name of 5-methylsulfonyl-2-propan-2-yl-1,3-dithiane (CID 134895895) is 5-methylsulfonyl-2-propan-2-yl-1,3-dithiane.
What is the SMILES notation for 5-methylsulfonyl-2-propan-2-yl-1,3-dithiane?
The canonical SMILES for 5-methylsulfonyl-2-propan-2-yl-1,3-dithiane is CC(C)C1SCC(S(C)(=O)=O)CS1.
What is the InChIKey of 5-methylsulfonyl-2-propan-2-yl-1,3-dithiane?
The InChIKey is JSHUGCLEFKQTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S3/c1-6(2)8-11-4-7(5-12-8)13(3,9)10/h6-8H,4-5H2,1-3H3.
What are the key properties of 5-methylsulfonyl-2-propan-2-yl-1,3-dithiane?
5-methylsulfonyl-2-propan-2-yl-1,3-dithiane has a molecular weight of 240.41 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-propan-2-yl-1,3-dithiane is sourced from PubChem (CID 134895895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).