[2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol

C14H22O2S4 — CID 141049585

IUPAC[2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(CCCCCCC2SC=C(CO)S2)S1
InChIInChI=1S/C14H22O2S4/c15-7-11-9-17-13(19-11)5-3-1-2-4-6-14-18-10-12(8-16)20-14/h9-10,13-16H,1-8H2
InChIKeyXYDFVYSDYYUVJG-UHFFFAOYSA-N
MW350.60 g/mol
LogP4.61
Rot. Bonds9

About [2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol

[2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol (PubChem CID 141049585) has the molecular formula C14H22O2S4 and a molecular weight of 350.60 g/mol. Its IUPAC name is [2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol
PubChem CID141049585
Molecular FormulaC14H22O2S4
Molecular Weight350.60 g/mol
Exact Mass350.05
IUPAC Name[2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(CCCCCCC2SC=C(CO)S2)S1
InChIInChI=1S/C14H22O2S4/c15-7-11-9-17-13(19-11)5-3-1-2-4-6-14-18-10-12(8-16)20-14/h9-10,13-16H,1-8H2
InChIKeyXYDFVYSDYYUVJG-UHFFFAOYSA-N
XLogP4.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[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
[2-[[3-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049474
[2-[2-[4-(Hydroxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methanol
CID 141049479
[2-[2-[2-[4-(Hydroxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methanol
CID 141049553
[2-[[2-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049566
[2-[8-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049571
[2-[3-[2-[3-[4-(Hydroxymethyl)-1,3-dithiol-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiol-4-yl]methanol
CID 141049598
[2-[2-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049600
[2-[2-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049601

Frequently Asked Questions

What is the IUPAC name of [2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol (CID 141049585) is [2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol is OCC1=CSC(CCCCCCC2SC=C(CO)S2)S1.
What is the InChIKey of [2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol?
The InChIKey is XYDFVYSDYYUVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S4/c15-7-11-9-17-13(19-11)5-3-1-2-4-6-14-18-10-12(8-16)20-14/h9-10,13-16H,1-8H2.
What are the key properties of [2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol?
[2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol has a molecular weight of 350.60 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[4-(hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 141049585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).