6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one

C12H14FNOS — CID 174277261

IUPAC6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one
SMILESCSc1cc2c(cc1F)C(=O)N(C(C)C)C2
InChIInChI=1S/C12H14FNOS/c1-7(2)14-6-8-4-11(16-3)10(13)5-9(8)12(14)15/h4-5,7H,6H2,1-3H3
InChIKeyXHUGARSRQSYQIF-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.91
Rot. Bonds2

About 6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one

6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 174277261) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is 6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one
PubChem CID174277261
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC Name6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one
SMILESCSc1cc2c(cc1F)C(=O)N(C(C)C)C2
InChIInChI=1S/C12H14FNOS/c1-7(2)14-6-8-4-11(16-3)10(13)5-9(8)12(14)15/h4-5,7H,6H2,1-3H3
InChIKeyXHUGARSRQSYQIF-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one (CID 174277261) is 6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one is CSc1cc2c(cc1F)C(=O)N(C(C)C)C2.
What is the InChIKey of 6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is XHUGARSRQSYQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS/c1-7(2)14-6-8-4-11(16-3)10(13)5-9(8)12(14)15/h4-5,7H,6H2,1-3H3.
What are the key properties of 6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one?
6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 239.31 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methylsulfanyl-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 174277261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).