1-bromo-3-(2-methylsulfanylethylsulfanyl)propane

C6H13BrS2 — CID 130648227

IUPAC1-bromo-3-(2-methylsulfanylethylsulfanyl)propane
SMILESCSCCSCCCBr
InChIInChI=1S/C6H13BrS2/c1-8-5-6-9-4-2-3-7/h2-6H2,1H3
InChIKeyYFRDUCOEWZGMHU-UHFFFAOYSA-N
MW229.21 g/mol
LogP2.87
Rot. Bonds6

About 1-bromo-3-(2-methylsulfanylethylsulfanyl)propane

1-bromo-3-(2-methylsulfanylethylsulfanyl)propane (PubChem CID 130648227) has the molecular formula C6H13BrS2 and a molecular weight of 229.21 g/mol. Its IUPAC name is 1-bromo-3-(2-methylsulfanylethylsulfanyl)propane.

Molecular Properties

Compound Name1-bromo-3-(2-methylsulfanylethylsulfanyl)propane
PubChem CID130648227
Molecular FormulaC6H13BrS2
Molecular Weight229.21 g/mol
Exact Mass227.96
IUPAC Name1-bromo-3-(2-methylsulfanylethylsulfanyl)propane
SMILESCSCCSCCCBr
InChIInChI=1S/C6H13BrS2/c1-8-5-6-9-4-2-3-7/h2-6H2,1H3
InChIKeyYFRDUCOEWZGMHU-UHFFFAOYSA-N
XLogP2.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 52.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-methylsulfanylethylsulfanyl)propane?
The IUPAC name of 1-bromo-3-(2-methylsulfanylethylsulfanyl)propane (CID 130648227) is 1-bromo-3-(2-methylsulfanylethylsulfanyl)propane.
What is the SMILES notation for 1-bromo-3-(2-methylsulfanylethylsulfanyl)propane?
The canonical SMILES for 1-bromo-3-(2-methylsulfanylethylsulfanyl)propane is CSCCSCCCBr.
What is the InChIKey of 1-bromo-3-(2-methylsulfanylethylsulfanyl)propane?
The InChIKey is YFRDUCOEWZGMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrS2/c1-8-5-6-9-4-2-3-7/h2-6H2,1H3.
What are the key properties of 1-bromo-3-(2-methylsulfanylethylsulfanyl)propane?
1-bromo-3-(2-methylsulfanylethylsulfanyl)propane has a molecular weight of 229.21 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-methylsulfanylethylsulfanyl)propane is sourced from PubChem (CID 130648227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).