(2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate

C15H18O4S — CID 75416810

IUPAC(2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate
SMILESCOc1cccc(SCC(=O)OC2CCCCC2=O)c1
InChIInChI=1S/C15H18O4S/c1-18-11-5-4-6-12(9-11)20-10-15(17)19-14-8-3-2-7-13(14)16/h4-6,9,14H,2-3,7-8,10H2,1H3
InChIKeySWUJSEALSJFNBN-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.84
Rot. Bonds5

About (2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate

(2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate (PubChem CID 75416810) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is (2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate
PubChem CID75416810
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name(2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate
SMILESCOc1cccc(SCC(=O)OC2CCCCC2=O)c1
InChIInChI=1S/C15H18O4S/c1-18-11-5-4-6-12(9-11)20-10-15(17)19-14-8-3-2-7-13(14)16/h4-6,9,14H,2-3,7-8,10H2,1H3
InChIKeySWUJSEALSJFNBN-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 131903155
(2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 11947645
(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115400
1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 119357019
1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 39044812
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 119634037
(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 57106440
1-(4-ethylphenyl)-2-(3-methoxyphenyl)sulfanylethanone
CID 43426414
N-[2-(aminomethyl)cyclopentyl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 119604496
2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 131909461
[(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate
CID 2435593

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate?
The IUPAC name of (2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate (CID 75416810) is (2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for (2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate?
The canonical SMILES for (2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate is COc1cccc(SCC(=O)OC2CCCCC2=O)c1.
What is the InChIKey of (2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate?
The InChIKey is SWUJSEALSJFNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-18-11-5-4-6-12(9-11)20-10-15(17)19-14-8-3-2-7-13(14)16/h4-6,9,14H,2-3,7-8,10H2,1H3.
What are the key properties of (2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate?
(2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate has a molecular weight of 294.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 75416810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).