4-bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde

C11H12BrFOS — CID 166539173

IUPAC4-bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde
SMILESCC(C)(C)Sc1c(C=O)ccc(Br)c1F
InChIInChI=1S/C11H12BrFOS/c1-11(2,3)15-10-7(6-14)4-5-8(12)9(10)13/h4-6H,1-3H3
InChIKeyOYVNYXDWXCESRC-UHFFFAOYSA-N
MW291.19 g/mol
LogP4.29
Rot. Bonds2

About 4-bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde

4-bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde (PubChem CID 166539173) has the molecular formula C11H12BrFOS and a molecular weight of 291.19 g/mol. Its IUPAC name is 4-bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde
PubChem CID166539173
Molecular FormulaC11H12BrFOS
Molecular Weight291.19 g/mol
Exact Mass289.98
IUPAC Name4-bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde
SMILESCC(C)(C)Sc1c(C=O)ccc(Br)c1F
InChIInChI=1S/C11H12BrFOS/c1-11(2,3)15-10-7(6-14)4-5-8(12)9(10)13/h4-6H,1-3H3
InChIKeyOYVNYXDWXCESRC-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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Related Compounds

4-Bromo-2-(methylsulfonyl)benzaldehyde
CID 2761076
4-Bromo-2-(methylsulfanyl)benzaldehyde
CID 59251276
4-Bromo-2-(propan-2-ylsulfanyl)benzaldehyde
CID 63803394
2-(4-Bromophenyl)sulfanylbenzaldehyde
CID 15132122
4-Bromo-2,5-bis(hexylthio)benzaldehyde
CID 49842931
5-Bromo-2-propan-2-ylsulfanylbenzaldehyde
CID 108275038
2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one
CID 70485527
S-3-bromo-5-fluorophenyl benzothioate
CID 86640896
S-3-bromo-4-fluorophenyl benzothioate
CID 86640898
3-Bromo-2-(tert-butylsulfanyl)-6-fluorobenzaldehyde
CID 86662411
3-Bromo-2-tert-butylsulfanyl-5-fluorobenzaldehyde
CID 86662414
3-Bromo-2-tert-butylsulfanyl-4-fluorobenzaldehyde
CID 87138592

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde?
The IUPAC name of 4-bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde (CID 166539173) is 4-bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde.
What is the SMILES notation for 4-bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde?
The canonical SMILES for 4-bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde is CC(C)(C)Sc1c(C=O)ccc(Br)c1F.
What is the InChIKey of 4-bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde?
The InChIKey is OYVNYXDWXCESRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFOS/c1-11(2,3)15-10-7(6-14)4-5-8(12)9(10)13/h4-6H,1-3H3.
What are the key properties of 4-bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde?
4-bromo-2-tert-butylsulfanyl-3-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 4-bromo-2-tert-butylsulfanyl-3-fluorobenzaldehyde is sourced from PubChem (CID 166539173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).