2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol

C10H22O4S2 — CID 155778232

IUPAC2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CSSCC(C)(CO)CO
InChIInChI=1S/C10H22O4S2/c1-9(3-11,4-12)7-15-16-8-10(2,5-13)6-14/h11-14H,3-8H2,1-2H3
InChIKeyBBFDHLQNMZTVPK-UHFFFAOYSA-N
MW270.42 g/mol
LogP0.35
Rot. Bonds9

About 2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol

2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol (PubChem CID 155778232) has the molecular formula C10H22O4S2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol
PubChem CID155778232
Molecular FormulaC10H22O4S2
Molecular Weight270.42 g/mol
Exact Mass270.10
IUPAC Name2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CSSCC(C)(CO)CO
InChIInChI=1S/C10H22O4S2/c1-9(3-11,4-12)7-15-16-8-10(2,5-13)6-14/h11-14H,3-8H2,1-2H3
InChIKeyBBFDHLQNMZTVPK-UHFFFAOYSA-N
XLogP0.35
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol (CID 155778232) is 2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol is CC(CO)(CO)CSSCC(C)(CO)CO.
What is the InChIKey of 2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol?
The InChIKey is BBFDHLQNMZTVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S2/c1-9(3-11,4-12)7-15-16-8-10(2,5-13)6-14/h11-14H,3-8H2,1-2H3.
What are the key properties of 2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol?
2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol has a molecular weight of 270.42 g/mol, XLogP of 0.35, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]disulfanyl]methyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 155778232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).