2-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol

C12H26O6S2 — CID 86189020

IUPAC2-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)CCSSCCC(CO)(CO)CO
InChIInChI=1S/C12H26O6S2/c13-5-11(6-14,7-15)1-3-19-20-4-2-12(8-16,9-17)10-18/h13-18H,1-10H2
InChIKeyDXRVURFEJANRSS-UHFFFAOYSA-N
MW330.47 g/mol
LogP-0.93
Rot. Bonds13

About 2-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol

2-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 86189020) has the molecular formula C12H26O6S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID86189020
Molecular FormulaC12H26O6S2
Molecular Weight330.47 g/mol
Exact Mass330.12
IUPAC Name2-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)CCSSCCC(CO)(CO)CO
InChIInChI=1S/C12H26O6S2/c13-5-11(6-14,7-15)1-3-19-20-4-2-12(8-16,9-17)10-18/h13-18H,1-10H2
InChIKeyDXRVURFEJANRSS-UHFFFAOYSA-N
XLogP-0.93
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 5-0.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol (CID 86189020) is 2-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)CCSSCCC(CO)(CO)CO.
What is the InChIKey of 2-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is DXRVURFEJANRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O6S2/c13-5-11(6-14,7-15)1-3-19-20-4-2-12(8-16,9-17)10-18/h13-18H,1-10H2.
What are the key properties of 2-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 330.47 g/mol, XLogP of -0.93, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-hydroxy-3,3-bis(hydroxymethyl)butyl]disulfanyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 86189020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).