1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one

C14H18O2S — CID 114984047

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one
SMILESCSCCC(=O)CC1OCCc2ccccc21
InChIInChI=1S/C14H18O2S/c1-17-9-7-12(15)10-14-13-5-3-2-4-11(13)6-8-16-14/h2-5,14H,6-10H2,1H3
InChIKeyIZWNZZYKILAIDM-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.01
Rot. Bonds5

About 1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one

1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one (PubChem CID 114984047) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one
PubChem CID114984047
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one
SMILESCSCCC(=O)CC1OCCc2ccccc21
InChIInChI=1S/C14H18O2S/c1-17-9-7-12(15)10-14-13-5-3-2-4-11(13)6-8-16-14/h2-5,14H,6-10H2,1H3
InChIKeyIZWNZZYKILAIDM-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one
CID 114984029
1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
CID 65139975
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
1-(3,4-dihydro-1H-isochromen-1-yl)-3-morpholin-2-ylpropan-2-one
CID 116586320
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589822
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone
CID 116568102
3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one
CID 116553580
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 114977236
[1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-yl]hydrazine
CID 114985281

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one (CID 114984047) is 1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one is CSCCC(=O)CC1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one?
The InChIKey is IZWNZZYKILAIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-17-9-7-12(15)10-14-13-5-3-2-4-11(13)6-8-16-14/h2-5,14H,6-10H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one?
1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one has a molecular weight of 250.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one is sourced from PubChem (CID 114984047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).