2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol

C41H82O3S4 — CID 170331936

IUPAC2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
SMILESCCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCCC)OCC(CCO)O1
InChIInChI=1S/C41H82O3S4/c1-3-5-7-9-13-19-25-33-45-38-47-35-27-21-15-11-17-23-30-41(43-37-40(44-41)29-32-42)31-24-18-12-16-22-28-36-48-39-46-34-26-20-14-10-8-6-4-2/h40,42H,3-39H2,1-2H3
InChIKeyVEJDMMXAKRRAST-UHFFFAOYSA-N
MW751.37 g/mol
LogP14.29
Rot. Bonds40

About 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol

2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol (PubChem CID 170331936) has the molecular formula C41H82O3S4 and a molecular weight of 751.37 g/mol. Its IUPAC name is 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
PubChem CID170331936
Molecular FormulaC41H82O3S4
Molecular Weight751.37 g/mol
Exact Mass750.51
IUPAC Name2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol
SMILESCCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCCC)OCC(CCO)O1
InChIInChI=1S/C41H82O3S4/c1-3-5-7-9-13-19-25-33-45-38-47-35-27-21-15-11-17-23-30-41(43-37-40(44-41)29-32-42)31-24-18-12-16-22-28-36-48-39-46-34-26-20-14-10-8-6-4-2/h40,42H,3-39H2,1-2H3
InChIKeyVEJDMMXAKRRAST-UHFFFAOYSA-N
XLogP14.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.37
LogP ≤ 514.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol (CID 170331936) is 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol is CCCCCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCCCCCC)OCC(CCO)O1.
What is the InChIKey of 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol?
The InChIKey is VEJDMMXAKRRAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82O3S4/c1-3-5-7-9-13-19-25-33-45-38-47-35-27-21-15-11-17-23-30-41(43-37-40(44-41)29-32-42)31-24-18-12-16-22-28-36-48-39-46-34-26-20-14-10-8-6-4-2/h40,42H,3-39H2,1-2H3.
What are the key properties of 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol?
2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol has a molecular weight of 751.37 g/mol, XLogP of 14.29, 40 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 170331936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).