[2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol

C13H24O2S6 — CID 22602284

IUPAC[2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
SMILESCC(C)(SCC1SCC(CO)S1)SCC1SCC(CO)S1
InChIInChI=1S/C13H24O2S6/c1-13(2,18-7-11-16-5-9(3-14)20-11)19-8-12-17-6-10(4-15)21-12/h9-12,14-15H,3-8H2,1-2H3
InChIKeyISXRIKLALWPIDR-UHFFFAOYSA-N
MW404.74 g/mol
LogP3.52
Rot. Bonds8

About [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol

[2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol (PubChem CID 22602284) has the molecular formula C13H24O2S6 and a molecular weight of 404.74 g/mol. Its IUPAC name is [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
PubChem CID22602284
Molecular FormulaC13H24O2S6
Molecular Weight404.74 g/mol
Exact Mass404.01
IUPAC Name[2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
SMILESCC(C)(SCC1SCC(CO)S1)SCC1SCC(CO)S1
InChIInChI=1S/C13H24O2S6/c1-13(2,18-7-11-16-5-9(3-14)20-11)19-8-12-17-6-10(4-15)21-12/h9-12,14-15H,3-8H2,1-2H3
InChIKeyISXRIKLALWPIDR-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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The IUPAC name of [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol (CID 22602284) is [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol.
What is the SMILES notation for [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The canonical SMILES for [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol is CC(C)(SCC1SCC(CO)S1)SCC1SCC(CO)S1.
What is the InChIKey of [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The InChIKey is ISXRIKLALWPIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S6/c1-13(2,18-7-11-16-5-9(3-14)20-11)19-8-12-17-6-10(4-15)21-12/h9-12,14-15H,3-8H2,1-2H3.
What are the key properties of [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
[2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol 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 [2-[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol is sourced from PubChem (CID 22602284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).