1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone

C11H13NOS — CID 142024980

IUPAC1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone
SMILESCSc1ccc2c(c1)CN(C(C)=O)C2
InChIInChI=1S/C11H13NOS/c1-8(13)12-6-9-3-4-11(14-2)5-10(9)7-12/h3-5H,6-7H2,1-2H3
InChIKeySTPLCWIBSSBKCP-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.27
Rot. Bonds1

About 1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone

1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone (PubChem CID 142024980) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone
PubChem CID142024980
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone
SMILESCSc1ccc2c(c1)CN(C(C)=O)C2
InChIInChI=1S/C11H13NOS/c1-8(13)12-6-9-3-4-11(14-2)5-10(9)7-12/h3-5H,6-7H2,1-2H3
InChIKeySTPLCWIBSSBKCP-UHFFFAOYSA-N
XLogP2.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone?
The IUPAC name of 1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone (CID 142024980) is 1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone.
What is the SMILES notation for 1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone?
The canonical SMILES for 1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone is CSc1ccc2c(c1)CN(C(C)=O)C2.
What is the InChIKey of 1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone?
The InChIKey is STPLCWIBSSBKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-8(13)12-6-9-3-4-11(14-2)5-10(9)7-12/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone?
1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone has a molecular weight of 207.30 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone is sourced from PubChem (CID 142024980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).