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

C12H22O2S6 — CID 22602113

IUPAC[2-[1-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
SMILESCC(SCC1SCC(CO)S1)SCC1SCC(CO)S1
InChIInChI=1S/C12H22O2S6/c1-8(15-6-11-17-4-9(2-13)19-11)16-7-12-18-5-10(3-14)20-12/h8-14H,2-7H2,1H3
InChIKeyHBRILNOCXJHTOZ-UHFFFAOYSA-N
MW390.71 g/mol
LogP3.13
Rot. Bonds8

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

[2-[1-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol (PubChem CID 22602113) has the molecular formula C12H22O2S6 and a molecular weight of 390.71 g/mol. Its IUPAC name is [2-[1-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[1-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
PubChem CID22602113
Molecular FormulaC12H22O2S6
Molecular Weight390.71 g/mol
Exact Mass389.99
IUPAC Name[2-[1-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol
SMILESCC(SCC1SCC(CO)S1)SCC1SCC(CO)S1
InChIInChI=1S/C12H22O2S6/c1-8(15-6-11-17-4-9(2-13)19-11)16-7-12-18-5-10(3-14)20-12/h8-14H,2-7H2,1H3
InChIKeyHBRILNOCXJHTOZ-UHFFFAOYSA-N
XLogP3.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.71
LogP ≤ 53.13
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-[1-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The IUPAC name of [2-[1-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol (CID 22602113) is [2-[1-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol.
What is the SMILES notation for [2-[1-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The canonical SMILES for [2-[1-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol is CC(SCC1SCC(CO)S1)SCC1SCC(CO)S1.
What is the InChIKey of [2-[1-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The InChIKey is HBRILNOCXJHTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S6/c1-8(15-6-11-17-4-9(2-13)19-11)16-7-12-18-5-10(3-14)20-12/h8-14H,2-7H2,1H3.
What are the key properties of [2-[1-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
[2-[1-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol has a molecular weight of 390.71 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methanol is sourced from PubChem (CID 22602113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).