2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate

C13H20N2O6S2 — CID 88796955

IUPAC2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)N(CC(S)(S)OC(C)=O)C(C)(C)C1=O
InChIInChI=1S/C13H20N2O6S2/c1-8(16)20-6-5-14-10(18)12(3,4)15(11(14)19)7-13(22,23)21-9(2)17/h22-23H,5-7H2,1-4H3
InChIKeyYRUVILBGQQRDBO-UHFFFAOYSA-N
MW364.45 g/mol
LogP0.67
Rot. Bonds6

About 2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate

2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate (PubChem CID 88796955) has the molecular formula C13H20N2O6S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate
PubChem CID88796955
Molecular FormulaC13H20N2O6S2
Molecular Weight364.45 g/mol
Exact Mass364.08
IUPAC Name2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)N(CC(S)(S)OC(C)=O)C(C)(C)C1=O
InChIInChI=1S/C13H20N2O6S2/c1-8(16)20-6-5-14-10(18)12(3,4)15(11(14)19)7-13(22,23)21-9(2)17/h22-23H,5-7H2,1-4H3
InChIKeyYRUVILBGQQRDBO-UHFFFAOYSA-N
XLogP0.67
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate?
The IUPAC name of 2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate (CID 88796955) is 2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate?
The canonical SMILES for 2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate is CC(=O)OCCN1C(=O)N(CC(S)(S)OC(C)=O)C(C)(C)C1=O.
What is the InChIKey of 2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate?
The InChIKey is YRUVILBGQQRDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6S2/c1-8(16)20-6-5-14-10(18)12(3,4)15(11(14)19)7-13(22,23)21-9(2)17/h22-23H,5-7H2,1-4H3.
What are the key properties of 2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate?
2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate has a molecular weight of 364.45 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-acetyloxy-2,2-bis(sulfanyl)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethyl acetate is sourced from PubChem (CID 88796955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).