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

C16H26O2S6 — CID 141049619

IUPAC[2-[6-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(CSCCCCCCSCC2SC=C(CO)S2)S1
InChIInChI=1S/C16H26O2S6/c17-7-13-9-21-15(23-13)11-19-5-3-1-2-4-6-20-12-16-22-10-14(8-18)24-16/h9-10,15-18H,1-8,11-12H2
InChIKeyCUAYEFGHFSGCQO-UHFFFAOYSA-N
MW442.78 g/mol
LogP5.29
Rot. Bonds13

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

[2-[6-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol (PubChem CID 141049619) has the molecular formula C16H26O2S6 and a molecular weight of 442.78 g/mol. Its IUPAC name is [2-[6-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[2-[6-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
PubChem CID141049619
Molecular FormulaC16H26O2S6
Molecular Weight442.78 g/mol
Exact Mass442.03
IUPAC Name[2-[6-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(CSCCCCCCSCC2SC=C(CO)S2)S1
InChIInChI=1S/C16H26O2S6/c17-7-13-9-21-15(23-13)11-19-5-3-1-2-4-6-20-12-16-22-10-14(8-18)24-16/h9-10,15-18H,1-8,11-12H2
InChIKeyCUAYEFGHFSGCQO-UHFFFAOYSA-N
XLogP5.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.78
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[6-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,2'-Bi(1,3-dithiolylidene)]-4,4'-diyldimethanol
CID 11086659
{2-[4-(Hydroxymethyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiol-4-yl}methanol
CID 53947824
[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-[6-[4-(Hydroxymethyl)-1,3-dithiol-2-yl]hexyl]-1,3-dithiol-4-yl]methanol
CID 141049585

Frequently Asked Questions

What is the IUPAC name of [2-[6-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-[6-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol (CID 141049619) is [2-[6-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [2-[6-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [2-[6-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol is OCC1=CSC(CSCCCCCCSCC2SC=C(CO)S2)S1.
What is the InChIKey of [2-[6-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol?
The InChIKey is CUAYEFGHFSGCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2S6/c17-7-13-9-21-15(23-13)11-19-5-3-1-2-4-6-20-12-16-22-10-14(8-18)24-16/h9-10,15-18H,1-8,11-12H2.
What are the key properties of [2-[6-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol?
[2-[6-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol has a molecular weight of 442.78 g/mol, XLogP of 5.29, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 141049619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).