3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol

C8H18O8S2 — CID 88690323

IUPAC3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol
SMILESCC1S(=O)(=O)OCCCOS1(=O)=O.OCCCO
InChIInChI=1S/C5H10O6S2.C3H8O2/c1-5-12(6,7)10-3-2-4-11-13(5,8)9;4-2-1-3-5/h5H,2-4H2,1H3;4-5H,1-3H2
InChIKeyCQEOZGNTXDFARZ-UHFFFAOYSA-N
MW306.36 g/mol
LogP-1.21
Rot. Bonds2

About 3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol

3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol (PubChem CID 88690323) has the molecular formula C8H18O8S2 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol.

Molecular Properties

Compound Name3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol
PubChem CID88690323
Molecular FormulaC8H18O8S2
Molecular Weight306.36 g/mol
Exact Mass306.04
IUPAC Name3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol
SMILESCC1S(=O)(=O)OCCCOS1(=O)=O.OCCCO
InChIInChI=1S/C5H10O6S2.C3H8O2/c1-5-12(6,7)10-3-2-4-11-13(5,8)9;4-2-1-3-5/h5H,2-4H2,1H3;4-5H,1-3H2
InChIKeyCQEOZGNTXDFARZ-UHFFFAOYSA-N
XLogP-1.21
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide
CID 175532394
(2,2-dioxooxathiolan-3-yl)methanol
CID 154005976
ethane;ethene;3-hydroxypropanal;oxirane;propane-1,3-diol
CID 161004132
3-fluorooxathiepane 2,2-dioxide
CID 89251516
3,6-dimethyl-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
CID 54523340
4-(3-methyloxiran-2-yl)butan-1-ol
CID 78061646
butan-1-ol;2-methyloxirane;oxirane;phosphoric acid
CID 170852533
butan-1-ol;oxolane;hydrate
CID 68989617
oxepan-2-one;propane-1,3-diol
CID 172823666
3-(1,3-dioxan-2-ylmethylamino)propan-1-ol
CID 102849764
bis(butan-1-ol);cyclobutane
CID 140562216
dioxane;hexan-1-ol
CID 174438988

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol?
The IUPAC name of 3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol (CID 88690323) is 3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol.
What is the SMILES notation for 3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol?
The canonical SMILES for 3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol is CC1S(=O)(=O)OCCCOS1(=O)=O.OCCCO.
What is the InChIKey of 3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol?
The InChIKey is CQEOZGNTXDFARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O6S2.C3H8O2/c1-5-12(6,7)10-3-2-4-11-13(5,8)9;4-2-1-3-5/h5H,2-4H2,1H3;4-5H,1-3H2.
What are the key properties of 3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol?
3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol has a molecular weight of 306.36 g/mol, XLogP of -1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,5,2,4-dioxadithiocane 2,2,4,4-tetraoxide;propane-1,3-diol is sourced from PubChem (CID 88690323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).