1-bromo-3-(3-bromopropylsulfanyl)propane

C6H12Br2S — CID 12557526

IUPAC1-bromo-3-(3-bromopropylsulfanyl)propane
SMILESBrCCCSCCCBr
InChIInChI=1S/C6H12Br2S/c7-3-1-5-9-6-2-4-8/h1-6H2
InChIKeyJUZHBTPSIGFAJT-UHFFFAOYSA-N
MW276.04 g/mol
LogP3.29
Rot. Bonds6

About 1-bromo-3-(3-bromopropylsulfanyl)propane

1-bromo-3-(3-bromopropylsulfanyl)propane (PubChem CID 12557526) has the molecular formula C6H12Br2S and a molecular weight of 276.04 g/mol. Its IUPAC name is 1-bromo-3-(3-bromopropylsulfanyl)propane.

Molecular Properties

Compound Name1-bromo-3-(3-bromopropylsulfanyl)propane
PubChem CID12557526
Molecular FormulaC6H12Br2S
Molecular Weight276.04 g/mol
Exact Mass273.90
IUPAC Name1-bromo-3-(3-bromopropylsulfanyl)propane
SMILESBrCCCSCCCBr
InChIInChI=1S/C6H12Br2S/c7-3-1-5-9-6-2-4-8/h1-6H2
InChIKeyJUZHBTPSIGFAJT-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.04
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-3-(tert-butylsulfanyl)propane
CID 15323068
1-Bromo-3-(methylsulfanyl)propane
CID 11446563
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CID 93053
1-Bromo-3-(ethylsulfanyl)propane
CID 13124164
1-Bromo-5-(ethylsulfanyl)pentane
CID 13839966
1-Bromo-4-(methylsulfanyl)butane
CID 14372576
1-Bromo-3-(propylthio)propane
CID 15158815
1-Bromo-4-(ethylsulfanyl)butane
CID 43445853
2,5-Bis(bromomethyl)thiolane
CID 86249029
2-Bromoethyl butyl sulfide
CID 3031833
1,3-Dibromo-2-(methylsulfanyl)propane
CID 13182511
Bromo-(2-bromobutyl)-dimethyl-lambda4-sulfane
CID 12772239

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-bromopropylsulfanyl)propane?
The IUPAC name of 1-bromo-3-(3-bromopropylsulfanyl)propane (CID 12557526) is 1-bromo-3-(3-bromopropylsulfanyl)propane.
What is the SMILES notation for 1-bromo-3-(3-bromopropylsulfanyl)propane?
The canonical SMILES for 1-bromo-3-(3-bromopropylsulfanyl)propane is BrCCCSCCCBr.
What is the InChIKey of 1-bromo-3-(3-bromopropylsulfanyl)propane?
The InChIKey is JUZHBTPSIGFAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2S/c7-3-1-5-9-6-2-4-8/h1-6H2.
What are the key properties of 1-bromo-3-(3-bromopropylsulfanyl)propane?
1-bromo-3-(3-bromopropylsulfanyl)propane has a molecular weight of 276.04 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-bromopropylsulfanyl)propane is sourced from PubChem (CID 12557526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).