2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol

C4H10O4S3 — CID 87149544

IUPAC2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol
SMILESOC(O)CSSSCC(O)O
InChIInChI=1S/C4H10O4S3/c5-3(6)1-9-11-10-2-4(7)8/h3-8H,1-2H2
InChIKeyRJOJVUWBCVZQNU-UHFFFAOYSA-N
MW218.32 g/mol
LogP-0.36
Rot. Bonds6

About 2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol

2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol (PubChem CID 87149544) has the molecular formula C4H10O4S3 and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol.

Molecular Properties

Compound Name2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol
PubChem CID87149544
Molecular FormulaC4H10O4S3
Molecular Weight218.32 g/mol
Exact Mass217.97
IUPAC Name2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol
SMILESOC(O)CSSSCC(O)O
InChIInChI=1S/C4H10O4S3/c5-3(6)1-9-11-10-2-4(7)8/h3-8H,1-2H2
InChIKeyRJOJVUWBCVZQNU-UHFFFAOYSA-N
XLogP-0.36
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol?
The IUPAC name of 2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol (CID 87149544) is 2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol.
What is the SMILES notation for 2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol?
The canonical SMILES for 2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol is OC(O)CSSSCC(O)O.
What is the InChIKey of 2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol?
The InChIKey is RJOJVUWBCVZQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4S3/c5-3(6)1-9-11-10-2-4(7)8/h3-8H,1-2H2.
What are the key properties of 2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol?
2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol has a molecular weight of 218.32 g/mol, XLogP of -0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dihydroxyethyltrisulfanyl)ethane-1,1-diol is sourced from PubChem (CID 87149544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).