6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one

C9H8BrNOS — CID 162949209

IUPAC6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one
SMILESCSC1Nc2cc(Br)ccc2C1=O
InChIInChI=1S/C9H8BrNOS/c1-13-9-8(12)6-3-2-5(10)4-7(6)11-9/h2-4,9,11H,1H3
InChIKeyYTQXYTLPQKLTGY-UHFFFAOYSA-N
MW258.14 g/mol
LogP2.75
Rot. Bonds1

About 6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one

6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one (PubChem CID 162949209) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is 6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one.

Molecular Properties

Compound Name6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one
PubChem CID162949209
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one
SMILESCSC1Nc2cc(Br)ccc2C1=O
InChIInChI=1S/C9H8BrNOS/c1-13-9-8(12)6-3-2-5(10)4-7(6)11-9/h2-4,9,11H,1H3
InChIKeyYTQXYTLPQKLTGY-UHFFFAOYSA-N
XLogP2.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one?
The IUPAC name of 6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one (CID 162949209) is 6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one.
What is the SMILES notation for 6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one?
The canonical SMILES for 6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one is CSC1Nc2cc(Br)ccc2C1=O.
What is the InChIKey of 6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one?
The InChIKey is YTQXYTLPQKLTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNOS/c1-13-9-8(12)6-3-2-5(10)4-7(6)11-9/h2-4,9,11H,1H3.
What are the key properties of 6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one?
6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one has a molecular weight of 258.14 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one is sourced from PubChem (CID 162949209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).