1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one

C25H50N2O3S8 — CID 154988674

IUPAC1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one
SMILESO=C1N(CCCSCCOCCSCCSCCS)CCN1CCCSCCOCCSCCSCCS
InChIInChI=1S/C25H50N2O3S8/c28-25-26(3-1-13-33-15-7-29-9-17-35-21-23-37-19-11-31)5-6-27(25)4-2-14-34-16-8-30-10-18-36-22-24-38-20-12-32/h31-32H,1-24H2
InChIKeyVIQSZUXHMUAREJ-UHFFFAOYSA-N
MW683.22 g/mol
LogP5.80
Rot. Bonds30

About 1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one

1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one (PubChem CID 154988674) has the molecular formula C25H50N2O3S8 and a molecular weight of 683.22 g/mol. Its IUPAC name is 1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one.

Molecular Properties

Compound Name1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one
PubChem CID154988674
Molecular FormulaC25H50N2O3S8
Molecular Weight683.22 g/mol
Exact Mass682.16
IUPAC Name1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one
SMILESO=C1N(CCCSCCOCCSCCSCCS)CCN1CCCSCCOCCSCCSCCS
InChIInChI=1S/C25H50N2O3S8/c28-25-26(3-1-13-33-15-7-29-9-17-35-21-23-37-19-11-31)5-6-27(25)4-2-14-34-16-8-30-10-18-36-22-24-38-20-12-32/h31-32H,1-24H2
InChIKeyVIQSZUXHMUAREJ-UHFFFAOYSA-N
XLogP5.80
TPSA42.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.22
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one?
The IUPAC name of 1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one (CID 154988674) is 1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one.
What is the SMILES notation for 1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one?
The canonical SMILES for 1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one is O=C1N(CCCSCCOCCSCCSCCS)CCN1CCCSCCOCCSCCSCCS.
What is the InChIKey of 1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one?
The InChIKey is VIQSZUXHMUAREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N2O3S8/c28-25-26(3-1-13-33-15-7-29-9-17-35-21-23-37-19-11-31)5-6-27(25)4-2-14-34-16-8-30-10-18-36-22-24-38-20-12-32/h31-32H,1-24H2.
What are the key properties of 1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one?
1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one has a molecular weight of 683.22 g/mol, XLogP of 5.80, 30 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one is sourced from PubChem (CID 154988674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).