1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol

C13H24O2S6 — CID 22601983

IUPAC1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol
SMILESCC(O)C1CSC(CSCSCC2SCC(C(C)O)S2)S1
InChIInChI=1S/C13H24O2S6/c1-8(14)10-3-18-12(20-10)5-16-7-17-6-13-19-4-11(21-13)9(2)15/h8-15H,3-7H2,1-2H3
InChIKeyLFOWFPXVTUZENS-UHFFFAOYSA-N
MW404.74 g/mol
LogP3.52
Rot. Bonds8

About 1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol

1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol (PubChem CID 22601983) has the molecular formula C13H24O2S6 and a molecular weight of 404.74 g/mol. Its IUPAC name is 1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol.

Molecular Properties

Compound Name1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol
PubChem CID22601983
Molecular FormulaC13H24O2S6
Molecular Weight404.74 g/mol
Exact Mass404.01
IUPAC Name1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol
SMILESCC(O)C1CSC(CSCSCC2SCC(C(C)O)S2)S1
InChIInChI=1S/C13H24O2S6/c1-8(14)10-3-18-12(20-10)5-16-7-17-6-13-19-4-11(21-13)9(2)15/h8-15H,3-7H2,1-2H3
InChIKeyLFOWFPXVTUZENS-UHFFFAOYSA-N
XLogP3.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.74
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol?
The IUPAC name of 1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol (CID 22601983) is 1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol.
What is the SMILES notation for 1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol?
The canonical SMILES for 1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol is CC(O)C1CSC(CSCSCC2SCC(C(C)O)S2)S1.
What is the InChIKey of 1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol?
The InChIKey is LFOWFPXVTUZENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S6/c1-8(14)10-3-18-12(20-10)5-16-7-17-6-13-19-4-11(21-13)9(2)15/h8-15H,3-7H2,1-2H3.
What are the key properties of 1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol?
1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol has a molecular weight of 404.74 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol is sourced from PubChem (CID 22601983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).