4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione

C7H10O2S5 — CID 2325588

IUPAC4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione
SMILESOCCSc1sc(=S)sc1SCCO
InChIInChI=1S/C7H10O2S5/c8-1-3-11-5-6(12-4-2-9)14-7(10)13-5/h8-9H,1-4H2
InChIKeyUTMMADNPHWSIIH-UHFFFAOYSA-N
MW286.49 g/mol
LogP2.71
Rot. Bonds6

About 4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione

4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione (PubChem CID 2325588) has the molecular formula C7H10O2S5 and a molecular weight of 286.49 g/mol. Its IUPAC name is 4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione.

Molecular Properties

Compound Name4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione
PubChem CID2325588
Molecular FormulaC7H10O2S5
Molecular Weight286.49 g/mol
Exact Mass285.93
IUPAC Name4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione
SMILESOCCSc1sc(=S)sc1SCCO
InChIInChI=1S/C7H10O2S5/c8-1-3-11-5-6(12-4-2-9)14-7(10)13-5/h8-9H,1-4H2
InChIKeyUTMMADNPHWSIIH-UHFFFAOYSA-N
XLogP2.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione?
The IUPAC name of 4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione (CID 2325588) is 4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione.
What is the SMILES notation for 4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione?
The canonical SMILES for 4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione is OCCSc1sc(=S)sc1SCCO.
What is the InChIKey of 4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione?
The InChIKey is UTMMADNPHWSIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S5/c8-1-3-11-5-6(12-4-2-9)14-7(10)13-5/h8-9H,1-4H2.
What are the key properties of 4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione?
4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione has a molecular weight of 286.49 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2-hydroxyethylsulfanyl)-1,3-dithiole-2-thione is sourced from PubChem (CID 2325588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).