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

C18H24O2S — CID 65139975

IUPAC1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
SMILESO=C(CSC1CCCCC1)CC1OCCc2ccccc21
InChIInChI=1S/C18H24O2S/c19-15(13-21-16-7-2-1-3-8-16)12-18-17-9-5-4-6-14(17)10-11-20-18/h4-6,9,16,18H,1-3,7-8,10-13H2
InChIKeyXFLYYSADHGNYPE-UHFFFAOYSA-N
MW304.45 g/mol
LogP4.33
Rot. Bonds5

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

1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one (PubChem CID 65139975) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is 1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one.

Molecular Properties

Compound Name1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
PubChem CID65139975
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
SMILESO=C(CSC1CCCCC1)CC1OCCc2ccccc21
InChIInChI=1S/C18H24O2S/c19-15(13-21-16-7-2-1-3-8-16)12-18-17-9-5-4-6-14(17)10-11-20-18/h4-6,9,16,18H,1-3,7-8,10-13H2
InChIKeyXFLYYSADHGNYPE-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone
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(2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid
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1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one
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1-(4-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
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2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one?
The IUPAC name of 1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one (CID 65139975) is 1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one.
What is the SMILES notation for 1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one?
The canonical SMILES for 1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one is O=C(CSC1CCCCC1)CC1OCCc2ccccc21.
What is the InChIKey of 1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one?
The InChIKey is XFLYYSADHGNYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2S/c19-15(13-21-16-7-2-1-3-8-16)12-18-17-9-5-4-6-14(17)10-11-20-18/h4-6,9,16,18H,1-3,7-8,10-13H2.
What are the key properties of 1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one?
1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one has a molecular weight of 304.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one is sourced from PubChem (CID 65139975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).