2-(dithiolan-3-yl)ethane-1,1-diol

C5H10O2S2 — CID 89152100

IUPAC2-(dithiolan-3-yl)ethane-1,1-diol
SMILESOC(O)CC1CCSS1
InChIInChI=1S/C5H10O2S2/c6-5(7)3-4-1-2-8-9-4/h4-7H,1-3H2
InChIKeyLIOCDAURCHPRNS-UHFFFAOYSA-N
MW166.27 g/mol
LogP0.84
Rot. Bonds2

About 2-(dithiolan-3-yl)ethane-1,1-diol

2-(dithiolan-3-yl)ethane-1,1-diol (PubChem CID 89152100) has the molecular formula C5H10O2S2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 2-(dithiolan-3-yl)ethane-1,1-diol.

Molecular Properties

Compound Name2-(dithiolan-3-yl)ethane-1,1-diol
PubChem CID89152100
Molecular FormulaC5H10O2S2
Molecular Weight166.27 g/mol
Exact Mass166.01
IUPAC Name2-(dithiolan-3-yl)ethane-1,1-diol
SMILESOC(O)CC1CCSS1
InChIInChI=1S/C5H10O2S2/c6-5(7)3-4-1-2-8-9-4/h4-7H,1-3H2
InChIKeyLIOCDAURCHPRNS-UHFFFAOYSA-N
XLogP0.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 50.84
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

Thiolan-2-ylmethanediol
CID 5252919
4-(Disulfanyl)butane-1,1-diol
CID 17829565
2,5-Bis(sulfanyl)pentane-1,1-diol
CID 20070185
2,6-Bis(sulfanyl)hexane-1,1-diol
CID 20070189
5-Sulfanylpentane-1,1-diol
CID 54308366
Dithiolan-3-ylmethanediol
CID 57210140
2-(Dithiolan-3-yl)ethanol
CID 86055892
Dithiolan-4-ylmethanediol
CID 88193266
2-(Dithiolan-3-yl)-1-hydroxyethanolate
CID 91167059
5-(5,5-Dihydroxypentyldisulfanyl)pentane-1,1-diol
CID 117899770
3-Sulfanylpentane-1,1-diol
CID 141214840
2,2,4-Tris(sulfanyl)pentane-1,1-diol
CID 150796724

Frequently Asked Questions

What is the IUPAC name of 2-(dithiolan-3-yl)ethane-1,1-diol?
The IUPAC name of 2-(dithiolan-3-yl)ethane-1,1-diol (CID 89152100) is 2-(dithiolan-3-yl)ethane-1,1-diol.
What is the SMILES notation for 2-(dithiolan-3-yl)ethane-1,1-diol?
The canonical SMILES for 2-(dithiolan-3-yl)ethane-1,1-diol is OC(O)CC1CCSS1.
What is the InChIKey of 2-(dithiolan-3-yl)ethane-1,1-diol?
The InChIKey is LIOCDAURCHPRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S2/c6-5(7)3-4-1-2-8-9-4/h4-7H,1-3H2.
What are the key properties of 2-(dithiolan-3-yl)ethane-1,1-diol?
2-(dithiolan-3-yl)ethane-1,1-diol has a molecular weight of 166.27 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dithiolan-3-yl)ethane-1,1-diol is sourced from PubChem (CID 89152100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).