1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone

C18H18O2S — CID 114744206

IUPAC1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone
SMILESCc1cccc(SCC(=O)c2cccc3c2OCCC3)c1
InChIInChI=1S/C18H18O2S/c1-13-5-2-8-15(11-13)21-12-17(19)16-9-3-6-14-7-4-10-20-18(14)16/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3
InChIKeyHMFUPDKWZMNQEN-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.30
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone

1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone (PubChem CID 114744206) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone
PubChem CID114744206
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone
SMILESCc1cccc(SCC(=O)c2cccc3c2OCCC3)c1
InChIInChI=1S/C18H18O2S/c1-13-5-2-8-15(11-13)21-12-17(19)16-9-3-6-14-7-4-10-20-18(14)16/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3
InChIKeyHMFUPDKWZMNQEN-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1-benzofuran-7-yl)-2-(3-methylphenyl)sulfanylethanone
CID 114744205
1-(3,4-dihydro-2H-chromen-8-yl)-2-(2-methylphenyl)ethanone
CID 114744040
1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylsulfanylethanone
CID 114744136
3-amino-1-(3,4-dihydro-2H-chromen-8-yl)pentan-1-one
CID 114748089
1-(3,4-dihydro-2H-chromen-8-yl)-3-ethoxypropan-1-one
CID 105133620
(Z)-1-(3,4-dihydro-2H-chromen-8-yl)-2-ethylbut-2-en-1-one
CID 103447275
1-(3,4-dihydro-2H-chromen-8-yl)-2-(prop-2-ynylamino)ethanone
CID 114747975
1-(3,4-dihydro-2H-chromen-8-yl)-2-[1-(methylamino)cyclohexyl]ethanone
CID 114747898
2-(azetidin-3-yl)-1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 114747936
2-(butan-2-ylamino)-1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 114747793
1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone
CID 47356559

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone (CID 114744206) is 1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone is Cc1cccc(SCC(=O)c2cccc3c2OCCC3)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone?
The InChIKey is HMFUPDKWZMNQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-13-5-2-8-15(11-13)21-12-17(19)16-9-3-6-14-7-4-10-20-18(14)16/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone?
1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone has a molecular weight of 298.41 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-8-yl)-2-(3-methylphenyl)sulfanylethanone is sourced from PubChem (CID 114744206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).