4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane

C34H68O3S5 — CID 166138286

IUPAC4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
SMILESCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCC)OCC(CCOSC)O1
InChIInChI=1S/C34H68O3S5/c1-4-6-18-26-39-31-41-28-20-14-10-8-12-16-23-34(35-30-33(37-34)22-25-36-38-3)24-17-13-9-11-15-21-29-42-32-40-27-19-7-5-2/h33H,4-32H2,1-3H3
InChIKeyDFQOTMZCVVSEFJ-UHFFFAOYSA-N
MW685.25 g/mol
LogP12.47
Rot. Bonds34

About 4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane

4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane (PubChem CID 166138286) has the molecular formula C34H68O3S5 and a molecular weight of 685.25 g/mol. Its IUPAC name is 4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane.

Molecular Properties

Compound Name4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
PubChem CID166138286
Molecular FormulaC34H68O3S5
Molecular Weight685.25 g/mol
Exact Mass684.38
IUPAC Name4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane
SMILESCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCC)OCC(CCOSC)O1
InChIInChI=1S/C34H68O3S5/c1-4-6-18-26-39-31-41-28-20-14-10-8-12-16-23-34(35-30-33(37-34)22-25-36-38-3)24-17-13-9-11-15-21-29-42-32-40-27-19-7-5-2/h33H,4-32H2,1-3H3
InChIKeyDFQOTMZCVVSEFJ-UHFFFAOYSA-N
XLogP12.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.25
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
The IUPAC name of 4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane (CID 166138286) is 4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane.
What is the SMILES notation for 4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
The canonical SMILES for 4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane is CCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCC)OCC(CCOSC)O1.
What is the InChIKey of 4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
The InChIKey is DFQOTMZCVVSEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O3S5/c1-4-6-18-26-39-31-41-28-20-14-10-8-12-16-23-34(35-30-33(37-34)22-25-36-38-3)24-17-13-9-11-15-21-29-42-32-40-27-19-7-5-2/h33H,4-32H2,1-3H3.
What are the key properties of 4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane?
4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane has a molecular weight of 685.25 g/mol, XLogP of 12.47, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanyloxyethyl)-2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolane is sourced from PubChem (CID 166138286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).