[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol

C11H20O2S6 — CID 22601979

IUPAC[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
SMILESOCC1CSC(CSCSCC2SCC(CO)S2)S1
InChIInChI=1S/C11H20O2S6/c12-1-8-3-16-10(18-8)5-14-7-15-6-11-17-4-9(2-13)19-11/h8-13H,1-7H2
InChIKeyVQSIZESEYHIFGS-UHFFFAOYSA-N
MW376.68 g/mol
LogP2.74
Rot. Bonds8

About [2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol

[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol (PubChem CID 22601979) has the molecular formula C11H20O2S6 and a molecular weight of 376.68 g/mol. Its IUPAC name is [2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
PubChem CID22601979
Molecular FormulaC11H20O2S6
Molecular Weight376.68 g/mol
Exact Mass375.98
IUPAC Name[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
SMILESOCC1CSC(CSCSCC2SCC(CO)S2)S1
InChIInChI=1S/C11H20O2S6/c12-1-8-3-16-10(18-8)5-14-7-15-6-11-17-4-9(2-13)19-11/h8-13H,1-7H2
InChIKeyVQSIZESEYHIFGS-UHFFFAOYSA-N
XLogP2.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 52.74
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 [2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The IUPAC name of [2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol (CID 22601979) is [2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol.
What is the SMILES notation for [2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The canonical SMILES for [2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol is OCC1CSC(CSCSCC2SCC(CO)S2)S1.
What is the InChIKey of [2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The InChIKey is VQSIZESEYHIFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S6/c12-1-8-3-16-10(18-8)5-14-7-15-6-11-17-4-9(2-13)19-11/h8-13H,1-7H2.
What are the key properties of [2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol has a molecular weight of 376.68 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol is sourced from PubChem (CID 22601979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).