1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane

C16H34OS6 — CID 121244441

IUPAC1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane
SMILESCSCC(COCC(CSC)(CSC)CSC)(CSC)CSC
InChIInChI=1S/C16H34OS6/c1-18-9-15(10-19-2,11-20-3)7-17-8-16(12-21-4,13-22-5)14-23-6/h7-14H2,1-6H3
InChIKeyCMIBXQPCIXYNSO-UHFFFAOYSA-N
MW434.85 g/mol
LogP5.15
Rot. Bonds16

About 1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane

1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane (PubChem CID 121244441) has the molecular formula C16H34OS6 and a molecular weight of 434.85 g/mol. Its IUPAC name is 1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane.

Molecular Properties

Compound Name1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane
PubChem CID121244441
Molecular FormulaC16H34OS6
Molecular Weight434.85 g/mol
Exact Mass434.09
IUPAC Name1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane
SMILESCSCC(COCC(CSC)(CSC)CSC)(CSC)CSC
InChIInChI=1S/C16H34OS6/c1-18-9-15(10-19-2,11-20-3)7-17-8-16(12-21-4,13-22-5)14-23-6/h7-14H2,1-6H3
InChIKeyCMIBXQPCIXYNSO-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane?
The IUPAC name of 1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane (CID 121244441) is 1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane.
What is the SMILES notation for 1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane?
The canonical SMILES for 1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane is CSCC(COCC(CSC)(CSC)CSC)(CSC)CSC.
What is the InChIKey of 1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane?
The InChIKey is CMIBXQPCIXYNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34OS6/c1-18-9-15(10-19-2,11-20-3)7-17-8-16(12-21-4,13-22-5)14-23-6/h7-14H2,1-6H3.
What are the key properties of 1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane?
1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane has a molecular weight of 434.85 g/mol, XLogP of 5.15, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(methylsulfanyl)-2-[[3-methylsulfanyl-2,2-bis(methylsulfanylmethyl)propoxy]methyl]-2-(methylsulfanylmethyl)propane is sourced from PubChem (CID 121244441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).