2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane

C7H12BrF3OS — CID 64758526

IUPAC2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane
SMILESCOCCCSCC(Br)C(F)(F)F
InChIInChI=1S/C7H12BrF3OS/c1-12-3-2-4-13-5-6(8)7(9,10)11/h6H,2-5H2,1H3
InChIKeyZRZPPRAKUWKXSS-UHFFFAOYSA-N
MW281.14 g/mol
LogP3.08
Rot. Bonds6

About 2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane

2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane (PubChem CID 64758526) has the molecular formula C7H12BrF3OS and a molecular weight of 281.14 g/mol. Its IUPAC name is 2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane.

Molecular Properties

Compound Name2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane
PubChem CID64758526
Molecular FormulaC7H12BrF3OS
Molecular Weight281.14 g/mol
Exact Mass279.97
IUPAC Name2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane
SMILESCOCCCSCC(Br)C(F)(F)F
InChIInChI=1S/C7H12BrF3OS/c1-12-3-2-4-13-5-6(8)7(9,10)11/h6H,2-5H2,1H3
InChIKeyZRZPPRAKUWKXSS-UHFFFAOYSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 53.08
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 2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane?
The IUPAC name of 2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane (CID 64758526) is 2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane.
What is the SMILES notation for 2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane?
The canonical SMILES for 2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane is COCCCSCC(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane?
The InChIKey is ZRZPPRAKUWKXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrF3OS/c1-12-3-2-4-13-5-6(8)7(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane?
2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane has a molecular weight of 281.14 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1,1-trifluoro-3-(3-methoxypropylsulfanyl)propane is sourced from PubChem (CID 64758526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).