2-bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane

C9H16Br4S3 — CID 87355130

IUPAC2-bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane
SMILESCC(Br)CSC(Br)CSC(Br)CSCCBr
InChIInChI=1S/C9H16Br4S3/c1-7(11)4-15-9(13)6-16-8(12)5-14-3-2-10/h7-9H,2-6H2,1H3
InChIKeyJTSIMLWTWMZRPS-UHFFFAOYSA-N
MW540.04 g/mol
LogP5.81
Rot. Bonds10

About 2-bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane

2-bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane (PubChem CID 87355130) has the molecular formula C9H16Br4S3 and a molecular weight of 540.04 g/mol. Its IUPAC name is 2-bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane.

Molecular Properties

Compound Name2-bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane
PubChem CID87355130
Molecular FormulaC9H16Br4S3
Molecular Weight540.04 g/mol
Exact Mass535.71
IUPAC Name2-bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane
SMILESCC(Br)CSC(Br)CSC(Br)CSCCBr
InChIInChI=1S/C9H16Br4S3/c1-7(11)4-15-9(13)6-16-8(12)5-14-3-2-10/h7-9H,2-6H2,1H3
InChIKeyJTSIMLWTWMZRPS-UHFFFAOYSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.04
LogP ≤ 55.81
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-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane?
The IUPAC name of 2-bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane (CID 87355130) is 2-bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane.
What is the SMILES notation for 2-bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane?
The canonical SMILES for 2-bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane is CC(Br)CSC(Br)CSC(Br)CSCCBr.
What is the InChIKey of 2-bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane?
The InChIKey is JTSIMLWTWMZRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Br4S3/c1-7(11)4-15-9(13)6-16-8(12)5-14-3-2-10/h7-9H,2-6H2,1H3.
What are the key properties of 2-bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane?
2-bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane has a molecular weight of 540.04 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane is sourced from PubChem (CID 87355130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).