4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one

C9H6BrFOS — CID 143203211

IUPAC4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one
SMILESO=C1CCc2c1cc(F)c(S)c2Br
InChIInChI=1S/C9H6BrFOS/c10-8-4-1-2-7(12)5(4)3-6(11)9(8)13/h3,13H,1-2H2
InChIKeyWHPQQPKUOFAUIY-UHFFFAOYSA-N
MW261.11 g/mol
LogP3.01
Rot. Bonds

About 4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one

4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one (PubChem CID 143203211) has the molecular formula C9H6BrFOS and a molecular weight of 261.11 g/mol. Its IUPAC name is 4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one
PubChem CID143203211
Molecular FormulaC9H6BrFOS
Molecular Weight261.11 g/mol
Exact Mass259.93
IUPAC Name4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one
SMILESO=C1CCc2c1cc(F)c(S)c2Br
InChIInChI=1S/C9H6BrFOS/c10-8-4-1-2-7(12)5(4)3-6(11)9(8)13/h3,13H,1-2H2
InChIKeyWHPQQPKUOFAUIY-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one
CID 171787843
5,6-difluoro-4-methoxy-2,3-dihydroinden-1-one
CID 55271105
7-bromo-5-fluoro-4-methoxy-2,3-dihydroinden-1-one
CID 138109935
7-bromo-3-oxo-1,2-dihydroindene-5-carboxamide
CID 130038915
4,6-dimethyl-2,3-dihydroinden-1-one
CID 640553
4-bromo-5-(trifluoromethyl)-2,3-dihydroinden-1-one;trifluoromethanesulfonic acid
CID 160607038
4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-one
CID 167720398
4,6-bis(trifluoromethyl)-2,3-dihydroinden-1-one
CID 121235774
(4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate
CID 86700769
4-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydroinden-1-one
CID 69203001
4-(2,4-difluoro-5-methylphenyl)-2,3-dihydroinden-1-one
CID 114081142
1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde
CID 123193677

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one?
The IUPAC name of 4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one (CID 143203211) is 4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one?
The canonical SMILES for 4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one is O=C1CCc2c1cc(F)c(S)c2Br.
What is the InChIKey of 4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one?
The InChIKey is WHPQQPKUOFAUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFOS/c10-8-4-1-2-7(12)5(4)3-6(11)9(8)13/h3,13H,1-2H2.
What are the key properties of 4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one?
4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one has a molecular weight of 261.11 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 143203211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).