methyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate

C14H16O3S — CID 14225593

IUPACmethyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate
SMILESCOC(=O)C(Sc1ccccc1)C1CCC(=O)C1
InChIInChI=1S/C14H16O3S/c1-17-14(16)13(10-7-8-11(15)9-10)18-12-5-3-2-4-6-12/h2-6,10,13H,7-9H2,1H3
InChIKeyYHDPNZJLZRWSNM-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.69
Rot. Bonds4

About methyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate

methyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate (PubChem CID 14225593) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is methyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate
PubChem CID14225593
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Namemethyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate
SMILESCOC(=O)C(Sc1ccccc1)C1CCC(=O)C1
InChIInChI=1S/C14H16O3S/c1-17-14(16)13(10-7-8-11(15)9-10)18-12-5-3-2-4-6-12/h2-6,10,13H,7-9H2,1H3
InChIKeyYHDPNZJLZRWSNM-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate?
The IUPAC name of methyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate (CID 14225593) is methyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate.
What is the SMILES notation for methyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate?
The canonical SMILES for methyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate is COC(=O)C(Sc1ccccc1)C1CCC(=O)C1.
What is the InChIKey of methyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate?
The InChIKey is YHDPNZJLZRWSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-17-14(16)13(10-7-8-11(15)9-10)18-12-5-3-2-4-6-12/h2-6,10,13H,7-9H2,1H3.
What are the key properties of methyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate?
methyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate has a molecular weight of 264.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxocyclopentyl)-2-phenylsulfanylacetate is sourced from PubChem (CID 14225593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).