2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone

C15H18O2S — CID 80621935

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone
SMILESO=C(CC1OCCc2ccccc21)C1CCCS1
InChIInChI=1S/C15H18O2S/c16-13(15-6-3-9-18-15)10-14-12-5-2-1-4-11(12)7-8-17-14/h1-2,4-5,14-15H,3,6-10H2
InChIKeyQEGHJUXPUMCVGE-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.16
Rot. Bonds3

About 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone (PubChem CID 80621935) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone
PubChem CID80621935
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone
SMILESO=C(CC1OCCc2ccccc21)C1CCCS1
InChIInChI=1S/C15H18O2S/c16-13(15-6-3-9-18-15)10-14-12-5-2-1-4-11(12)7-8-17-14/h1-2,4-5,14-15H,3,6-10H2
InChIKeyQEGHJUXPUMCVGE-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977102
2-(3,4-dihydro-2H-chromen-4-yl)-1-(thiolan-2-yl)ethanone
CID 113451289
1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
CID 65139975
N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119621137
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 116584943
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone
CID 114984049
N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride
CID 119621136
(2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 124702915
(2R)-1-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371436
N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 95628255

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone (CID 80621935) is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone is O=C(CC1OCCc2ccccc21)C1CCCS1.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone?
The InChIKey is QEGHJUXPUMCVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c16-13(15-6-3-9-18-15)10-14-12-5-2-1-4-11(12)7-8-17-14/h1-2,4-5,14-15H,3,6-10H2.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone?
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone has a molecular weight of 262.37 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone is sourced from PubChem (CID 80621935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).