methyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate

C14H16O3S — CID 14225594

IUPACmethyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate
SMILESCOC(=O)C(Sc1ccccc1)[C@H]1CCC(=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/t10-,13?/m0/s1
InChIKeyYHDPNZJLZRWSNM-NKUHCKNESA-N
MW264.35 g/mol
LogP2.69
Rot. Bonds4

About methyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate

methyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate (PubChem CID 14225594) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is methyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate
PubChem CID14225594
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Namemethyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate
SMILESCOC(=O)C(Sc1ccccc1)[C@H]1CCC(=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/t10-,13?/m0/s1
InChIKeyYHDPNZJLZRWSNM-NKUHCKNESA-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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Related Compounds

(3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10037020
(3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10609754
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728
Methyl 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
(RS,SR)-benzenesulfonyl-fluoro-(3-oxo-cyclopentyl)-acetic acid methyl ester
CID 67266687
Methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclopentyl)acetate
CID 67266805
Methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
CID 67266812
(RS,SR)-benzenesulfonyl-fluoro-(3-oxo-cyclohexyl)-acetic acid methyl ester
CID 67266827

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate?
The IUPAC name of methyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate (CID 14225594) is methyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate.
What is the SMILES notation for methyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate?
The canonical SMILES for methyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate is COC(=O)C(Sc1ccccc1)[C@H]1CCC(=O)C1.
What is the InChIKey of methyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate?
The InChIKey is YHDPNZJLZRWSNM-NKUHCKNESA-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/t10-,13?/m0/s1.
What are the key properties of methyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate?
methyl 2-[(1S)-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-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate is sourced from PubChem (CID 14225594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).