trimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane

C39H72OS3 — CID 138705926

IUPACtrimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane
SMILESCC(C)S(CCCCCCOC(C)(C)C)(C1CC(CS(C)(C)C)c2ccccc21)C1CC(CS(C)(C)C)C2CCCCC21
InChIInChI=1S/C39H72OS3/c1-30(2)43(25-19-13-12-18-24-40-39(3,4)5,37-26-31(28-41(6,7)8)33-20-14-16-22-35(33)37)38-27-32(29-42(9,10)11)34-21-15-17-23-36(34)38/h14,16,20,22,30-32,34,36-38H,12-13,15,17-19,21,23-29H2,1-11H3
InChIKeyBOCGBWHXXNTDBS-UHFFFAOYSA-N
MW653.21 g/mol
LogP11.39
Rot. Bonds14

About trimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane

trimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane (PubChem CID 138705926) has the molecular formula C39H72OS3 and a molecular weight of 653.21 g/mol. Its IUPAC name is trimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane.

Molecular Properties

Compound Nametrimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane
PubChem CID138705926
Molecular FormulaC39H72OS3
Molecular Weight653.21 g/mol
Exact Mass652.47
IUPAC Nametrimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane
SMILESCC(C)S(CCCCCCOC(C)(C)C)(C1CC(CS(C)(C)C)c2ccccc21)C1CC(CS(C)(C)C)C2CCCCC21
InChIInChI=1S/C39H72OS3/c1-30(2)43(25-19-13-12-18-24-40-39(3,4)5,37-26-31(28-41(6,7)8)33-20-14-16-22-35(33)37)38-27-32(29-42(9,10)11)34-21-15-17-23-36(34)38/h14,16,20,22,30-32,34,36-38H,12-13,15,17-19,21,23-29H2,1-11H3
InChIKeyBOCGBWHXXNTDBS-UHFFFAOYSA-N
XLogP11.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.21
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze trimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane?
The IUPAC name of trimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane (CID 138705926) is trimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane.
What is the SMILES notation for trimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane?
The canonical SMILES for trimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane is CC(C)S(CCCCCCOC(C)(C)C)(C1CC(CS(C)(C)C)c2ccccc21)C1CC(CS(C)(C)C)C2CCCCC21.
What is the InChIKey of trimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane?
The InChIKey is BOCGBWHXXNTDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72OS3/c1-30(2)43(25-19-13-12-18-24-40-39(3,4)5,37-26-31(28-41(6,7)8)33-20-14-16-22-35(33)37)38-27-32(29-42(9,10)11)34-21-15-17-23-36(34)38/h14,16,20,22,30-32,34,36-38H,12-13,15,17-19,21,23-29H2,1-11H3.
What are the key properties of trimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane?
trimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane has a molecular weight of 653.21 g/mol, XLogP of 11.39, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-λ4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-λ4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-λ4-sulfane is sourced from PubChem (CID 138705926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).