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

C16H28O2S6 — CID 22602009

IUPAC[2-[[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methanol
SMILESOCC1CSC(CSC2CCC(SCC3SCC(CO)S3)CC2)S1
InChIInChI=1S/C16H28O2S6/c17-5-13-7-21-15(23-13)9-19-11-1-2-12(4-3-11)20-10-16-22-8-14(6-18)24-16/h11-18H,1-10H2
InChIKeyXPOGZGJPTREDLI-UHFFFAOYSA-N
MW444.80 g/mol
LogP4.10
Rot. Bonds8

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

[2-[[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methanol (PubChem CID 22602009) has the molecular formula C16H28O2S6 and a molecular weight of 444.80 g/mol. Its IUPAC name is [2-[[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methanol
PubChem CID22602009
Molecular FormulaC16H28O2S6
Molecular Weight444.80 g/mol
Exact Mass444.04
IUPAC Name[2-[[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methanol
SMILESOCC1CSC(CSC2CCC(SCC3SCC(CO)S3)CC2)S1
InChIInChI=1S/C16H28O2S6/c17-5-13-7-21-15(23-13)9-19-11-1-2-12(4-3-11)20-10-16-22-8-14(6-18)24-16/h11-18H,1-10H2
InChIKeyXPOGZGJPTREDLI-UHFFFAOYSA-N
XLogP4.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.80
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The IUPAC name of [2-[[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methanol (CID 22602009) is [2-[[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methanol.
What is the SMILES notation for [2-[[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The canonical SMILES for [2-[[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methanol is OCC1CSC(CSC2CCC(SCC3SCC(CO)S3)CC2)S1.
What is the InChIKey of [2-[[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
The InChIKey is XPOGZGJPTREDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2S6/c17-5-13-7-21-15(23-13)9-19-11-1-2-12(4-3-11)20-10-16-22-8-14(6-18)24-16/h11-18H,1-10H2.
What are the key properties of [2-[[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methanol?
[2-[[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methanol has a molecular weight of 444.80 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methanol is sourced from PubChem (CID 22602009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).