ethane-1,2-diol;hexakis(ethane-1,2-dithiol)

C14H42O2S12 — CID 22619653

IUPACethane-1,2-diol;hexakis(ethane-1,2-dithiol)
SMILESOCCO.SCCS.SCCS.SCCS.SCCS.SCCS.SCCS
InChIInChI=1S/C2H6O2.6C2H6S2/c7*3-1-2-4/h7*3-4H,1-2H2
InChIKeyZZUUICZDBZUPLR-UHFFFAOYSA-N
MW627.29 g/mol
LogP4.05
Rot. Bonds7

About ethane-1,2-diol;hexakis(ethane-1,2-dithiol)

ethane-1,2-diol;hexakis(ethane-1,2-dithiol) (PubChem CID 22619653) has the molecular formula C14H42O2S12 and a molecular weight of 627.29 g/mol. Its IUPAC name is ethane-1,2-diol;hexakis(ethane-1,2-dithiol).

Molecular Properties

Compound Nameethane-1,2-diol;hexakis(ethane-1,2-dithiol)
PubChem CID22619653
Molecular FormulaC14H42O2S12
Molecular Weight627.29 g/mol
Exact Mass625.98
IUPAC Nameethane-1,2-diol;hexakis(ethane-1,2-dithiol)
SMILESOCCO.SCCS.SCCS.SCCS.SCCS.SCCS.SCCS
InChIInChI=1S/C2H6O2.6C2H6S2/c7*3-1-2-4/h7*3-4H,1-2H2
InChIKeyZZUUICZDBZUPLR-UHFFFAOYSA-N
XLogP4.05
TPSA40.46 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.29
LogP ≤ 54.05
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;hexakis(ethane-1,2-dithiol)?
The IUPAC name of ethane-1,2-diol;hexakis(ethane-1,2-dithiol) (CID 22619653) is ethane-1,2-diol;hexakis(ethane-1,2-dithiol).
What is the SMILES notation for ethane-1,2-diol;hexakis(ethane-1,2-dithiol)?
The canonical SMILES for ethane-1,2-diol;hexakis(ethane-1,2-dithiol) is OCCO.SCCS.SCCS.SCCS.SCCS.SCCS.SCCS.
What is the InChIKey of ethane-1,2-diol;hexakis(ethane-1,2-dithiol)?
The InChIKey is ZZUUICZDBZUPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O2.6C2H6S2/c7*3-1-2-4/h7*3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;hexakis(ethane-1,2-dithiol)?
ethane-1,2-diol;hexakis(ethane-1,2-dithiol) has a molecular weight of 627.29 g/mol, XLogP of 4.05, 7 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;hexakis(ethane-1,2-dithiol) is sourced from PubChem (CID 22619653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).