2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide

C12H16O4S2 — CID 22758392

IUPAC2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide
SMILESCc1ccc(C2S(=O)(=O)CCCS2(=O)=O)cc1C
InChIInChI=1S/C12H16O4S2/c1-9-4-5-11(8-10(9)2)12-17(13,14)6-3-7-18(12,15)16/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyGPCRMCOEJXKGCN-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.54
Rot. Bonds1

About 2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide

2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide (PubChem CID 22758392) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide
PubChem CID22758392
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC Name2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide
SMILESCc1ccc(C2S(=O)(=O)CCCS2(=O)=O)cc1C
InChIInChI=1S/C12H16O4S2/c1-9-4-5-11(8-10(9)2)12-17(13,14)6-3-7-18(12,15)16/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyGPCRMCOEJXKGCN-UHFFFAOYSA-N
XLogP1.54
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide?
The IUPAC name of 2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide (CID 22758392) is 2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide is Cc1ccc(C2S(=O)(=O)CCCS2(=O)=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide?
The InChIKey is GPCRMCOEJXKGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c1-9-4-5-11(8-10(9)2)12-17(13,14)6-3-7-18(12,15)16/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide?
2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide has a molecular weight of 288.39 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide is sourced from PubChem (CID 22758392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).