2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane

C10H18Br4S3 — CID 87354860

IUPAC2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane
SMILESBrCCSCC(Br)CSCC(Br)CSCCBr
InChIInChI=1S/C10H18Br4S3/c11-1-3-15-5-9(13)7-17-8-10(14)6-16-4-2-12/h9-10H,1-8H2
InChIKeyRPUBJAQOHJHQRJ-UHFFFAOYSA-N
MW554.07 g/mol
LogP5.50
Rot. Bonds12

About 2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane

2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane (PubChem CID 87354860) has the molecular formula C10H18Br4S3 and a molecular weight of 554.07 g/mol. Its IUPAC name is 2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane.

Molecular Properties

Compound Name2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane
PubChem CID87354860
Molecular FormulaC10H18Br4S3
Molecular Weight554.07 g/mol
Exact Mass549.73
IUPAC Name2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane
SMILESBrCCSCC(Br)CSCC(Br)CSCCBr
InChIInChI=1S/C10H18Br4S3/c11-1-3-15-5-9(13)7-17-8-10(14)6-16-4-2-12/h9-10H,1-8H2
InChIKeyRPUBJAQOHJHQRJ-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane?
The IUPAC name of 2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane (CID 87354860) is 2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane.
What is the SMILES notation for 2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane?
The canonical SMILES for 2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane is BrCCSCC(Br)CSCC(Br)CSCCBr.
What is the InChIKey of 2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane?
The InChIKey is RPUBJAQOHJHQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18Br4S3/c11-1-3-15-5-9(13)7-17-8-10(14)6-16-4-2-12/h9-10H,1-8H2.
What are the key properties of 2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane?
2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane has a molecular weight of 554.07 g/mol, XLogP of 5.50, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane is sourced from PubChem (CID 87354860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).