2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol

C6H14O4S2 — CID 175014517

IUPAC2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol
SMILESCC(C)(SSCC(O)O)C(O)O
InChIInChI=1S/C6H14O4S2/c1-6(2,5(9)10)12-11-3-4(7)8/h4-5,7-10H,3H2,1-2H3
InChIKeyIUBDEJUHOXIDMY-UHFFFAOYSA-N
MW214.31 g/mol
LogP-0.23
Rot. Bonds5

About 2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol

2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol (PubChem CID 175014517) has the molecular formula C6H14O4S2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol.

Molecular Properties

Compound Name2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol
PubChem CID175014517
Molecular FormulaC6H14O4S2
Molecular Weight214.31 g/mol
Exact Mass214.03
IUPAC Name2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol
SMILESCC(C)(SSCC(O)O)C(O)O
InChIInChI=1S/C6H14O4S2/c1-6(2,5(9)10)12-11-3-4(7)8/h4-5,7-10H,3H2,1-2H3
InChIKeyIUBDEJUHOXIDMY-UHFFFAOYSA-N
XLogP-0.23
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Di-hydroxyethyl disulfide
CID 57030752
4-(Disulfanyl)butane-1,1-diol
CID 17829565
1-Propanesulfenothioic acid, 3,3-dihydroxy-
CID 20236411
2-Methyl-3-sulfanylpropane-1,1-diol
CID 57198283
2-(2,2-Dihydroxyethyltrisulfanyl)ethane-1,1-diol
CID 87149544
2,3-Bis(sulfanyl)butane-1,1-diol
CID 91038530
(4-Methyldithiolan-4-yl)methanediol
CID 91318753
3-(3,3-Dihydroxypropyldisulfanyl)propane-1,1-diol
CID 117899815
2-(Ethyldisulfanyl)ethane-1,1-diol
CID 141477399
3-Sulfanyl-2,2-bis(sulfanylmethyl)propane-1,1-diol
CID 167346252

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol?
The IUPAC name of 2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol (CID 175014517) is 2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol.
What is the SMILES notation for 2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol?
The canonical SMILES for 2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol is CC(C)(SSCC(O)O)C(O)O.
What is the InChIKey of 2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol?
The InChIKey is IUBDEJUHOXIDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S2/c1-6(2,5(9)10)12-11-3-4(7)8/h4-5,7-10H,3H2,1-2H3.
What are the key properties of 2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol?
2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol has a molecular weight of 214.31 g/mol, XLogP of -0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dihydroxyethyldisulfanyl)-2-methylpropane-1,1-diol is sourced from PubChem (CID 175014517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).