2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate

C34H68O5S5 — CID 170331939

IUPAC2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
SMILESCCCSCCCSCCCCCCCCC1(CCCCCCCCSCCCSCCC)OCC(CCOS(C)(=O)=O)O1
InChIInChI=1S/C34H68O5S5/c1-4-24-40-28-18-30-42-26-16-12-8-6-10-14-21-34(37-32-33(39-34)20-23-38-44(3,35)36)22-15-11-7-9-13-17-27-43-31-19-29-41-25-5-2/h33H,4-32H2,1-3H3
InChIKeyUYGYTWOTJHFPTK-UHFFFAOYSA-N
MW717.25 g/mol
LogP10.46
Rot. Bonds34

About 2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate

2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate (PubChem CID 170331939) has the molecular formula C34H68O5S5 and a molecular weight of 717.25 g/mol. Its IUPAC name is 2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
PubChem CID170331939
Molecular FormulaC34H68O5S5
Molecular Weight717.25 g/mol
Exact Mass716.37
IUPAC Name2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
SMILESCCCSCCCSCCCCCCCCC1(CCCCCCCCSCCCSCCC)OCC(CCOS(C)(=O)=O)O1
InChIInChI=1S/C34H68O5S5/c1-4-24-40-28-18-30-42-26-16-12-8-6-10-14-21-34(37-32-33(39-34)20-23-38-44(3,35)36)22-15-11-7-9-13-17-27-43-31-19-29-41-25-5-2/h33H,4-32H2,1-3H3
InChIKeyUYGYTWOTJHFPTK-UHFFFAOYSA-N
XLogP10.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.25
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,2-Di(icosyl)-4-(2-methylsulfonylethyl)-1,3-dioxolane
CID 152708201
2-[2-Methyl-4-(undecylsulfanylmethyl)-1,3-dioxolan-2-yl]ethyl sulfate
CID 153425949
2-[2,2-Bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 166138255
4-(2-Methoxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 166138271
4-(2-Methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 166138286
2-[2,2-Bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 170331864
2-[2,2-Bis[8-(2-butylsulfanylethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
CID 170331893
2-[2,2-Bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
CID 170331946
2-[2,2-Bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 170331949
2,2-Bis[8-(2-butylsulfanylethylsulfanyl)octyl]-4-(2-methoxyethyl)-1,3-dioxolane
CID 170383348
4-(2-Methoxyethyl)-2,2-bis[8-(octylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 170383456
4-(2-Methoxyethyl)-2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
CID 170383463

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate (CID 170331939) is 2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate is CCCSCCCSCCCCCCCCC1(CCCCCCCCSCCCSCCC)OCC(CCOS(C)(=O)=O)O1.
What is the InChIKey of 2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
The InChIKey is UYGYTWOTJHFPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O5S5/c1-4-24-40-28-18-30-42-26-16-12-8-6-10-14-21-34(37-32-33(39-34)20-23-38-44(3,35)36)22-15-11-7-9-13-17-27-43-31-19-29-41-25-5-2/h33H,4-32H2,1-3H3.
What are the key properties of 2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate has a molecular weight of 717.25 g/mol, XLogP of 10.46, 34 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[8-(3-propylsulfanylpropylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 170331939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).