1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone

C19H27NO3S — CID 110005529

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone
SMILESO=C(CS(=O)Cc1ccc(CO)cc1)N1CCCC2CCCCC21
InChIInChI=1S/C19H27NO3S/c21-12-15-7-9-16(10-8-15)13-24(23)14-19(22)20-11-3-5-17-4-1-2-6-18(17)20/h7-10,17-18,21H,1-6,11-14H2
InChIKeyVZNUMHFPHSOHOA-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.61
Rot. Bonds5

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone (PubChem CID 110005529) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone
PubChem CID110005529
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone
SMILESO=C(CS(=O)Cc1ccc(CO)cc1)N1CCCC2CCCCC21
InChIInChI=1S/C19H27NO3S/c21-12-15-7-9-16(10-8-15)13-24(23)14-19(22)20-11-3-5-17-4-1-2-6-18(17)20/h7-10,17-18,21H,1-6,11-14H2
InChIKeyVZNUMHFPHSOHOA-UHFFFAOYSA-N
XLogP2.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone (CID 110005529) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone is O=C(CS(=O)Cc1ccc(CO)cc1)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone?
The InChIKey is VZNUMHFPHSOHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c21-12-15-7-9-16(10-8-15)13-24(23)14-19(22)20-11-3-5-17-4-1-2-6-18(17)20/h7-10,17-18,21H,1-6,11-14H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone has a molecular weight of 349.50 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone is sourced from PubChem (CID 110005529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).