[2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol

C13H20O2S6 — CID 141049553

IUPAC[2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(CCSCSCCC2SC=C(CO)S2)S1
InChIInChI=1S/C13H20O2S6/c14-5-10-7-18-12(20-10)1-3-16-9-17-4-2-13-19-8-11(6-15)21-13/h7-8,12-15H,1-6,9H2
InChIKeyQHQQXVXQCDHNIC-UHFFFAOYSA-N
MW400.70 g/mol
LogP4.47
Rot. Bonds10

About [2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol

[2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol (PubChem CID 141049553) has the molecular formula C13H20O2S6 and a molecular weight of 400.70 g/mol. Its IUPAC name is [2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol
PubChem CID141049553
Molecular FormulaC13H20O2S6
Molecular Weight400.70 g/mol
Exact Mass399.98
IUPAC Name[2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(CCSCSCCC2SC=C(CO)S2)S1
InChIInChI=1S/C13H20O2S6/c14-5-10-7-18-12(20-10)1-3-16-9-17-4-2-13-19-8-11(6-15)21-13/h7-8,12-15H,1-6,9H2
InChIKeyQHQQXVXQCDHNIC-UHFFFAOYSA-N
XLogP4.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.70
LogP ≤ 54.47
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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Related Compounds

[2,2'-Bi(1,3-dithiolylidene)]-4,4'-diyldimethanol
CID 11086659
{2-[4,5-Bis(methylsulfanyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiol-4-yl}methanol
CID 71353975
2-[4-(2-Hydroxyethylsulfanyl)butylsulfanyl]prop-2-en-1-ol
CID 21133536
{2-[4-(Hydroxymethyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiol-4-yl}methanol
CID 53947824
[2-(1,3-Dithiol-2-yl)-1,3-dithiol-4-yl]methanol
CID 89647414
[(2E)-2-(4-ethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methanol
CID 122543875
[(2E)-2-(4-ethyl-1,3-dithiolan-2-ylidene)-1,3-dithiol-4-yl]methanol
CID 134590229
[(2E)-2-[4-(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiolan-4-yl]methanol
CID 134590622
[2-[3-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049373
[2-[2-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049375
[2-[4-[4-(Hydroxymethyl)-1,3-dithiol-2-yl]butyl]-1,3-dithiol-4-yl]methanol
CID 141049385
[2-[4-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]butylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049386

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol (CID 141049553) is [2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol is OCC1=CSC(CCSCSCCC2SC=C(CO)S2)S1.
What is the InChIKey of [2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol?
The InChIKey is QHQQXVXQCDHNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S6/c14-5-10-7-18-12(20-10)1-3-16-9-17-4-2-13-19-8-11(6-15)21-13/h7-8,12-15H,1-6,9H2.
What are the key properties of [2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol?
[2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol has a molecular weight of 400.70 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[4-(hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 141049553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).