2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate

C8H12Br2O4S2 — CID 139213482

IUPAC2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate
SMILESO=C(CBr)OCCSSCCOC(=O)CBr
InChIInChI=1S/C8H12Br2O4S2/c9-5-7(11)13-1-3-15-16-4-2-14-8(12)6-10/h1-6H2
InChIKeyPVVYDGPRPQHZJH-UHFFFAOYSA-N
MW396.12 g/mol
LogP2.24
Rot. Bonds9

About 2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate

2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate (PubChem CID 139213482) has the molecular formula C8H12Br2O4S2 and a molecular weight of 396.12 g/mol. Its IUPAC name is 2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate.

Molecular Properties

Compound Name2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate
PubChem CID139213482
Molecular FormulaC8H12Br2O4S2
Molecular Weight396.12 g/mol
Exact Mass393.85
IUPAC Name2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate
SMILESO=C(CBr)OCCSSCCOC(=O)CBr
InChIInChI=1S/C8H12Br2O4S2/c9-5-7(11)13-1-3-15-16-4-2-14-8(12)6-10/h1-6H2
InChIKeyPVVYDGPRPQHZJH-UHFFFAOYSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.12
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate?
The IUPAC name of 2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate (CID 139213482) is 2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate.
What is the SMILES notation for 2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate?
The canonical SMILES for 2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate is O=C(CBr)OCCSSCCOC(=O)CBr.
What is the InChIKey of 2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate?
The InChIKey is PVVYDGPRPQHZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br2O4S2/c9-5-7(11)13-1-3-15-16-4-2-14-8(12)6-10/h1-6H2.
What are the key properties of 2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate?
2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate has a molecular weight of 396.12 g/mol, XLogP of 2.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate is sourced from PubChem (CID 139213482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).