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

C6H8O2S2 — CID 19033994

IUPAC1-(dithiin-3-yl)ethane-1,2-diol
SMILESOCC(O)C1=CC=CSS1
InChIInChI=1S/C6H8O2S2/c7-4-5(8)6-2-1-3-9-10-6/h1-3,5,7-8H,4H2
InChIKeyDUAGXCYYMKRSRA-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.13
Rot. Bonds2

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

1-(dithiin-3-yl)ethane-1,2-diol (PubChem CID 19033994) has the molecular formula C6H8O2S2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-(dithiin-3-yl)ethane-1,2-diol.

Molecular Properties

Compound Name1-(dithiin-3-yl)ethane-1,2-diol
PubChem CID19033994
Molecular FormulaC6H8O2S2
Molecular Weight176.26 g/mol
Exact Mass176.00
IUPAC Name1-(dithiin-3-yl)ethane-1,2-diol
SMILESOCC(O)C1=CC=CSS1
InChIInChI=1S/C6H8O2S2/c7-4-5(8)6-2-1-3-9-10-6/h1-3,5,7-8H,4H2
InChIKeyDUAGXCYYMKRSRA-UHFFFAOYSA-N
XLogP1.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(dithiin-3-yl)ethane-1,2-diol?
The IUPAC name of 1-(dithiin-3-yl)ethane-1,2-diol (CID 19033994) is 1-(dithiin-3-yl)ethane-1,2-diol.
What is the SMILES notation for 1-(dithiin-3-yl)ethane-1,2-diol?
The canonical SMILES for 1-(dithiin-3-yl)ethane-1,2-diol is OCC(O)C1=CC=CSS1.
What is the InChIKey of 1-(dithiin-3-yl)ethane-1,2-diol?
The InChIKey is DUAGXCYYMKRSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S2/c7-4-5(8)6-2-1-3-9-10-6/h1-3,5,7-8H,4H2.
What are the key properties of 1-(dithiin-3-yl)ethane-1,2-diol?
1-(dithiin-3-yl)ethane-1,2-diol has a molecular weight of 176.26 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dithiin-3-yl)ethane-1,2-diol is sourced from PubChem (CID 19033994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).