4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane

C36H72O4S — CID 166754801

IUPAC4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane
SMILESCCCCCCCC1(C)OOC(C)(CCCCCCC)C(C)(CCCCCCC)OSOC1(C)CCCCCCC
InChIInChI=1S/C36H72O4S/c1-9-13-17-21-25-29-33(5)35(7,31-27-23-19-15-11-3)39-41-40-36(8,32-28-24-20-16-12-4)34(6,38-37-33)30-26-22-18-14-10-2/h9-32H2,1-8H3
InChIKeyWNNRSLIZBSKLOV-UHFFFAOYSA-N
MW601.04 g/mol
LogP13.02
Rot. Bonds24

About 4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane

4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane (PubChem CID 166754801) has the molecular formula C36H72O4S and a molecular weight of 601.04 g/mol. Its IUPAC name is 4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane.

Molecular Properties

Compound Name4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane
PubChem CID166754801
Molecular FormulaC36H72O4S
Molecular Weight601.04 g/mol
Exact Mass600.52
IUPAC Name4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane
SMILESCCCCCCCC1(C)OOC(C)(CCCCCCC)C(C)(CCCCCCC)OSOC1(C)CCCCCCC
InChIInChI=1S/C36H72O4S/c1-9-13-17-21-25-29-33(5)35(7,31-27-23-19-15-11-3)39-41-40-36(8,32-28-24-20-16-12-4)34(6,38-37-33)30-26-22-18-14-10-2/h9-32H2,1-8H3
InChIKeyWNNRSLIZBSKLOV-UHFFFAOYSA-N
XLogP13.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.04
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-2,3,3-trimethyloxirane
CID 19373807
azanium;2,2,3-trimethyl-3-octadecyloxirane;chloride
CID 160540589
3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane
CID 123140797
3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane
CID 10745423
(3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride
CID 141357759
2-hexadecyl-2-tetradecyloxirane
CID 71421731
3-ethyl-3-octyldioxirane
CID 89239410
2-methyl-2-nonadecyloxirane
CID 87754306
2-hexadecyl-2-methyloxirane
CID 87444144
2-icosyl-2-methyloxirane
CID 87753382
2-methyl-2-nonyl-1,3-dioxolane
CID 10013506
3-methyl-3-octyloxetane
CID 162658167

Frequently Asked Questions

What is the IUPAC name of 4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane?
The IUPAC name of 4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane (CID 166754801) is 4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane.
What is the SMILES notation for 4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane?
The canonical SMILES for 4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane is CCCCCCCC1(C)OOC(C)(CCCCCCC)C(C)(CCCCCCC)OSOC1(C)CCCCCCC.
What is the InChIKey of 4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane?
The InChIKey is WNNRSLIZBSKLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O4S/c1-9-13-17-21-25-29-33(5)35(7,31-27-23-19-15-11-3)39-41-40-36(8,32-28-24-20-16-12-4)34(6,38-37-33)30-26-22-18-14-10-2/h9-32H2,1-8H3.
What are the key properties of 4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane?
4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane has a molecular weight of 601.04 g/mol, XLogP of 13.02, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane is sourced from PubChem (CID 166754801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).