3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde

C11H12BrFOS — CID 86662414

IUPAC3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde
SMILESCC(C)(C)Sc1c(Br)cc(F)cc1C=O
InChIInChI=1S/C11H12BrFOS/c1-11(2,3)15-10-7(6-14)4-8(13)5-9(10)12/h4-6H,1-3H3
InChIKeyDKMXMMMDISWFDJ-UHFFFAOYSA-N
MW291.19 g/mol
LogP4.29
Rot. Bonds2

About 3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde

3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde (PubChem CID 86662414) has the molecular formula C11H12BrFOS and a molecular weight of 291.19 g/mol. Its IUPAC name is 3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde
PubChem CID86662414
Molecular FormulaC11H12BrFOS
Molecular Weight291.19 g/mol
Exact Mass289.98
IUPAC Name3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde
SMILESCC(C)(C)Sc1c(Br)cc(F)cc1C=O
InChIInChI=1S/C11H12BrFOS/c1-11(2,3)15-10-7(6-14)4-8(13)5-9(10)12/h4-6H,1-3H3
InChIKeyDKMXMMMDISWFDJ-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde?
The IUPAC name of 3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde (CID 86662414) is 3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde.
What is the SMILES notation for 3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde?
The canonical SMILES for 3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde is CC(C)(C)Sc1c(Br)cc(F)cc1C=O.
What is the InChIKey of 3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde?
The InChIKey is DKMXMMMDISWFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFOS/c1-11(2,3)15-10-7(6-14)4-8(13)5-9(10)12/h4-6H,1-3H3.
What are the key properties of 3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde?
3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde has a molecular weight of 291.19 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde is sourced from PubChem (CID 86662414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).