2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate

C21H29BrO6S2 — CID 176801825

IUPAC2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate
SMILESO=C(CCCBr)OCCSSCCOC(=O)Cc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C21H29BrO6S2/c22-10-3-4-19(23)25-12-14-29-30-15-13-26-20(24)16-17-6-8-18(9-7-17)28-21-5-1-2-11-27-21/h6-9,21H,1-5,10-16H2
InChIKeyFDSIVWVUDKHEND-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.78
Rot. Bonds14

About 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate

2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate (PubChem CID 176801825) has the molecular formula C21H29BrO6S2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate.

Molecular Properties

Compound Name2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate
PubChem CID176801825
Molecular FormulaC21H29BrO6S2
Molecular Weight521.50 g/mol
Exact Mass520.06
IUPAC Name2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate
SMILESO=C(CCCBr)OCCSSCCOC(=O)Cc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C21H29BrO6S2/c22-10-3-4-19(23)25-12-14-29-30-15-13-26-20(24)16-17-6-8-18(9-7-17)28-21-5-1-2-11-27-21/h6-9,21H,1-5,10-16H2
InChIKeyFDSIVWVUDKHEND-UHFFFAOYSA-N
XLogP4.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate
CID 176801875
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate
CID 176801874
2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate
CID 176801859
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate
CID 176801850
4-(oxan-2-yloxy)benzoic acid
CID 11183645
[4-(oxan-2-yloxy)phenyl]methyl prop-2-enoate
CID 19421220
6-[4-(oxan-2-yloxy)phenoxy]hexan-1-ol
CID 70836225
[4-(oxan-2-yloxy)phenyl]methanethiol
CID 11264585
2-[4-(nitrosomethyl)phenoxy]oxane
CID 91171401
2-[4-(oxan-2-yloxymethyl)phenoxy]oxane
CID 101362561
4-(oxan-2-yloxy)phenol
CID 11745519
ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate
CID 142646523

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate?
The IUPAC name of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate (CID 176801825) is 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate.
What is the SMILES notation for 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate?
The canonical SMILES for 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate is O=C(CCCBr)OCCSSCCOC(=O)Cc1ccc(OC2CCCCO2)cc1.
What is the InChIKey of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate?
The InChIKey is FDSIVWVUDKHEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrO6S2/c22-10-3-4-19(23)25-12-14-29-30-15-13-26-20(24)16-17-6-8-18(9-7-17)28-21-5-1-2-11-27-21/h6-9,21H,1-5,10-16H2.
What are the key properties of 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate?
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate has a molecular weight of 521.50 g/mol, XLogP of 4.78, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate is sourced from PubChem (CID 176801825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).