5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde

C9H6BrFOS — CID 123172412

IUPAC5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde
SMILESO=Cc1cc(Br)cc(C2CS2)c1F
InChIInChI=1S/C9H6BrFOS/c10-6-1-5(3-12)9(11)7(2-6)8-4-13-8/h1-3,8H,4H2
InChIKeyBTMVNBDIFCILNH-UHFFFAOYSA-N
MW261.11 g/mol
LogP3.19
Rot. Bonds2

About 5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde

5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde (PubChem CID 123172412) has the molecular formula C9H6BrFOS and a molecular weight of 261.11 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde
PubChem CID123172412
Molecular FormulaC9H6BrFOS
Molecular Weight261.11 g/mol
Exact Mass259.93
IUPAC Name5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde
SMILESO=Cc1cc(Br)cc(C2CS2)c1F
InChIInChI=1S/C9H6BrFOS/c10-6-1-5(3-12)9(11)7(2-6)8-4-13-8/h1-3,8H,4H2
InChIKeyBTMVNBDIFCILNH-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-5-(trifluoromethyl)benzaldehyde
CID 16115438
5-Bromo-2-fluoro-3-methylbenzaldehyde
CID 53216894
5-Bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde
CID 54758728
5-Bromo-2,4-difluoro-3-methylbenzaldehyde
CID 72206875
3-Bromo-2,6-difluoro-5-methylbenzaldehyde
CID 84070361
5-Bromo-2-fluoro-3-propylbenzaldehyde
CID 25243807
1-(3-Bromophenyl)-2-(trifluoromethylsulfanyl)ethanone
CID 155931400
3-Bromo-2-fluoro-5-methylbenzaldehyde
CID 53216692
3-Bromo-5-t-butyl-2-fluorobenzaldehyde
CID 54758734
3-Bromo-2-fluoro-5-(trifluoromethyl)benzaldehyde
CID 74891939
5-Bromo-2-fluoro-1,3-benzenedicarboxaldehyde
CID 74891942
3-Bromo-5-ethyl-2-fluorobenzaldehyde
CID 86247240

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde?
The IUPAC name of 5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde (CID 123172412) is 5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde.
What is the SMILES notation for 5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde?
The canonical SMILES for 5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde is O=Cc1cc(Br)cc(C2CS2)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde?
The InChIKey is BTMVNBDIFCILNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFOS/c10-6-1-5(3-12)9(11)7(2-6)8-4-13-8/h1-3,8H,4H2.
What are the key properties of 5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde?
5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde has a molecular weight of 261.11 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-(thiiran-2-yl)benzaldehyde is sourced from PubChem (CID 123172412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).