2-bromo-1,3-bis(2-bromoethylsulfanyl)propane

C7H13Br3S2 — CID 87354859

IUPAC2-bromo-1,3-bis(2-bromoethylsulfanyl)propane
SMILESBrCCSCC(Br)CSCCBr
InChIInChI=1S/C7H13Br3S2/c8-1-3-11-5-7(10)6-12-4-2-9/h7H,1-6H2
InChIKeyORXZVHDOSGWTEW-UHFFFAOYSA-N
MW401.03 g/mol
LogP4.01
Rot. Bonds8

About 2-bromo-1,3-bis(2-bromoethylsulfanyl)propane

2-bromo-1,3-bis(2-bromoethylsulfanyl)propane (PubChem CID 87354859) has the molecular formula C7H13Br3S2 and a molecular weight of 401.03 g/mol. Its IUPAC name is 2-bromo-1,3-bis(2-bromoethylsulfanyl)propane.

Molecular Properties

Compound Name2-bromo-1,3-bis(2-bromoethylsulfanyl)propane
PubChem CID87354859
Molecular FormulaC7H13Br3S2
Molecular Weight401.03 g/mol
Exact Mass397.80
IUPAC Name2-bromo-1,3-bis(2-bromoethylsulfanyl)propane
SMILESBrCCSCC(Br)CSCCBr
InChIInChI=1S/C7H13Br3S2/c8-1-3-11-5-7(10)6-12-4-2-9/h7H,1-6H2
InChIKeyORXZVHDOSGWTEW-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.03
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1,3-bis(2-bromoethylsulfanyl)propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethane, 1,2-bis(2-bromoethylthio)-
CID 45572
6-Bromo-1,4,8,11-tetrathiacyclotetradecane
CID 548369
2-Bromo-1,3-bis(ethylsulfanyl)propane
CID 71445885
(2S)-2-bromo-1-[(2S)-2-bromopropyl]sulfanylpropane
CID 102014953
Bis(3-bromopropyl)sulfide
CID 12557526
2,5-Bis(bromomethyl)-1,4-dithiane
CID 67319976
1,2-Dibromo-3-(2,3-dibromopropylsulfanyl)propane
CID 87354604
1-Bromo-2,3-bis(2-bromoethylsulfanyl)propane
CID 87354725
2-Bromo-1-[2-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane
CID 87354783
2-Bromo-1-[2-bromo-3-(2-bromoethylsulfanyl)propyl]sulfanyl-3-(2-bromoethylsulfanyl)propane
CID 87354860
2-Bromo-1-[1-bromo-2-[1-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane
CID 87355130
2-Bromo-1-[1-bromo-2-[2-bromo-2-(2-bromoethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane
CID 87355260

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-bis(2-bromoethylsulfanyl)propane?
The IUPAC name of 2-bromo-1,3-bis(2-bromoethylsulfanyl)propane (CID 87354859) is 2-bromo-1,3-bis(2-bromoethylsulfanyl)propane.
What is the SMILES notation for 2-bromo-1,3-bis(2-bromoethylsulfanyl)propane?
The canonical SMILES for 2-bromo-1,3-bis(2-bromoethylsulfanyl)propane is BrCCSCC(Br)CSCCBr.
What is the InChIKey of 2-bromo-1,3-bis(2-bromoethylsulfanyl)propane?
The InChIKey is ORXZVHDOSGWTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Br3S2/c8-1-3-11-5-7(10)6-12-4-2-9/h7H,1-6H2.
What are the key properties of 2-bromo-1,3-bis(2-bromoethylsulfanyl)propane?
2-bromo-1,3-bis(2-bromoethylsulfanyl)propane has a molecular weight of 401.03 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-bis(2-bromoethylsulfanyl)propane is sourced from PubChem (CID 87354859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).