[2-[[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol

C16H24O2S6 — CID 141049474

IUPAC[2-[[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(CSC2CCCC(SCC3SC=C(CO)S3)C2)S1
InChIInChI=1S/C16H24O2S6/c17-5-13-7-21-15(23-13)9-19-11-2-1-3-12(4-11)20-10-16-22-8-14(6-18)24-16/h7-8,11-12,15-18H,1-6,9-10H2
InChIKeyICSZHAWXWSCFNW-UHFFFAOYSA-N
MW440.77 g/mol
LogP5.04
Rot. Bonds8

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

[2-[[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol (PubChem CID 141049474) has the molecular formula C16H24O2S6 and a molecular weight of 440.77 g/mol. Its IUPAC name is [2-[[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[2-[[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol
PubChem CID141049474
Molecular FormulaC16H24O2S6
Molecular Weight440.77 g/mol
Exact Mass440.01
IUPAC Name[2-[[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(CSC2CCCC(SCC3SC=C(CO)S3)C2)S1
InChIInChI=1S/C16H24O2S6/c17-5-13-7-21-15(23-13)9-19-11-2-1-3-12(4-11)20-10-16-22-8-14(6-18)24-16/h7-8,11-12,15-18H,1-6,9-10H2
InChIKeyICSZHAWXWSCFNW-UHFFFAOYSA-N
XLogP5.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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-[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-[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
[2-[3-[2-[3-[4-(Hydroxymethyl)-1,3-dithiol-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiol-4-yl]methanol
CID 141049598
[2-[3-[4-(Hydroxymethyl)-1,3-dithiol-2-yl]propyl]-1,3-dithiol-4-yl]methanol
CID 141049606
[2-[[4-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049610
[2-[6-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049619
[2-[5-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049646

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-[[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol (CID 141049474) is [2-[[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [2-[[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [2-[[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol is OCC1=CSC(CSC2CCCC(SCC3SC=C(CO)S3)C2)S1.
What is the InChIKey of [2-[[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol?
The InChIKey is ICSZHAWXWSCFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S6/c17-5-13-7-21-15(23-13)9-19-11-2-1-3-12(4-11)20-10-16-22-8-14(6-18)24-16/h7-8,11-12,15-18H,1-6,9-10H2.
What are the key properties of [2-[[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol?
[2-[[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol has a molecular weight of 440.77 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 141049474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).