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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Related Compounds

1-(2,3-dihydro-1H-isoindol-2-yl)ethan-1-one
CID 15444356
2-acetyl-2,3-dihydro-1H-isoindole-5-sulfonyl chloride
CID 18376540
1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 23336573
1-[8-(Trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 70565756
2,2,2-Trifluoro-1-(5-sulfanyl-1,3-dihydroisoindol-2-yl)ethanone
CID 89939292
2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 146908381
1-(1,3-Dihydroisoindol-2-yl)-2-(3-fluorophenyl)sulfanylethanone
CID 166512119
2-(2,5-Difluorophenyl)sulfanyl-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 166512129
1-(1,3-Dihydroisoindol-2-yl)-2-(2-fluorophenyl)sulfanylethanone
CID 166512135
1-(5-Fluoro-1,3-dihydroisoindol-2-yl)-2-phenylsulfanylethanone
CID 166512151
1-(5-Fluoro-1,3-dihydroisoindol-2-yl)-2-(2-fluorophenyl)sulfanylethanone
CID 166512170
1-(4-Fluoro-1,3-dihydroisoindol-2-yl)-2-phenylsulfanylethanone
CID 166512184

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).