1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone

C19H22OS — CID 162399218

IUPAC1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone
SMILESCSc1cccc2cccc(CC(=O)C3CCCCC3)c12
InChIInChI=1S/C19H22OS/c1-21-18-12-6-10-15-9-5-11-16(19(15)18)13-17(20)14-7-3-2-4-8-14/h5-6,9-12,14H,2-4,7-8,13H2,1H3
InChIKeyFJJNNPSGYYOSEW-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.25
Rot. Bonds4

About 1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone

1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone (PubChem CID 162399218) has the molecular formula C19H22OS and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone
PubChem CID162399218
Molecular FormulaC19H22OS
Molecular Weight298.45 g/mol
Exact Mass298.14
IUPAC Name1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone
SMILESCSc1cccc2cccc(CC(=O)C3CCCCC3)c12
InChIInChI=1S/C19H22OS/c1-21-18-12-6-10-15-9-5-11-16(19(15)18)13-17(20)14-7-3-2-4-8-14/h5-6,9-12,14H,2-4,7-8,13H2,1H3
InChIKeyFJJNNPSGYYOSEW-UHFFFAOYSA-N
XLogP5.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone?
The IUPAC name of 1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone (CID 162399218) is 1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone.
What is the SMILES notation for 1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone?
The canonical SMILES for 1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone is CSc1cccc2cccc(CC(=O)C3CCCCC3)c12.
What is the InChIKey of 1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone?
The InChIKey is FJJNNPSGYYOSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22OS/c1-21-18-12-6-10-15-9-5-11-16(19(15)18)13-17(20)14-7-3-2-4-8-14/h5-6,9-12,14H,2-4,7-8,13H2,1H3.
What are the key properties of 1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone?
1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone has a molecular weight of 298.45 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone is sourced from PubChem (CID 162399218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).