dithiolan-3-ylmethanediol

C4H8O2S2 — CID 57210140

IUPACdithiolan-3-ylmethanediol
SMILESOC(O)C1CCSS1
InChIInChI=1S/C4H8O2S2/c5-4(6)3-1-2-7-8-3/h3-6H,1-2H2
InChIKeyFDUFJMVWYHIWEU-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.45
Rot. Bonds1

About dithiolan-3-ylmethanediol

dithiolan-3-ylmethanediol (PubChem CID 57210140) has the molecular formula C4H8O2S2 and a molecular weight of 152.24 g/mol. Its IUPAC name is dithiolan-3-ylmethanediol.

Molecular Properties

Compound Namedithiolan-3-ylmethanediol
PubChem CID57210140
Molecular FormulaC4H8O2S2
Molecular Weight152.24 g/mol
Exact Mass152.00
IUPAC Namedithiolan-3-ylmethanediol
SMILESOC(O)C1CCSS1
InChIInChI=1S/C4H8O2S2/c5-4(6)3-1-2-7-8-3/h3-6H,1-2H2
InChIKeyFDUFJMVWYHIWEU-UHFFFAOYSA-N
XLogP0.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(Disulfanyl)butane-1,1-diol
CID 17829565
1-Propanesulfenothioic acid, 3,3-dihydroxy-
CID 20236411
Dithiolan-3-ylmethanol
CID 21252588
2,4-Bis(sulfanyl)butane-1,1-diol
CID 22020057
4-Sulfanylbutane-1,1-diol
CID 22401986
1,3-Dithiolan-4-ylmethanediol
CID 87304017
Dithiolan-4-ylmethanediol
CID 88193266
2-(Dithiolan-3-yl)ethane-1,1-diol
CID 89152100
2,3-Bis(sulfanyl)butane-1,1-diol
CID 91038530
2-(Dithiolan-3-yl)-1-hydroxyethanolate
CID 91167059
(4-Methyldithiolan-4-yl)methanediol
CID 91318753
3-(3,3-Dihydroxypropyldisulfanyl)propane-1,1-diol
CID 117899815

Frequently Asked Questions

What is the IUPAC name of dithiolan-3-ylmethanediol?
The IUPAC name of dithiolan-3-ylmethanediol (CID 57210140) is dithiolan-3-ylmethanediol.
What is the SMILES notation for dithiolan-3-ylmethanediol?
The canonical SMILES for dithiolan-3-ylmethanediol is OC(O)C1CCSS1.
What is the InChIKey of dithiolan-3-ylmethanediol?
The InChIKey is FDUFJMVWYHIWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S2/c5-4(6)3-1-2-7-8-3/h3-6H,1-2H2.
What are the key properties of dithiolan-3-ylmethanediol?
dithiolan-3-ylmethanediol has a molecular weight of 152.24 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dithiolan-3-ylmethanediol is sourced from PubChem (CID 57210140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).