S-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate

C18H24O3S — CID 154715236

IUPACS-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate
SMILESCCSC(=O)C[C@@H]1CCC[C@H]1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H24O3S/c1-3-22-18(20)12-15-6-4-5-14(15)11-17(19)13-7-9-16(21-2)10-8-13/h7-10,14-15H,3-6,11-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyABYFBKKJSUGMRT-GJZGRUSLSA-N
MW320.45 g/mol
LogP4.35
Rot. Bonds7

About S-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate

S-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate (PubChem CID 154715236) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is S-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate
PubChem CID154715236
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC NameS-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate
SMILESCCSC(=O)C[C@@H]1CCC[C@H]1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H24O3S/c1-3-22-18(20)12-15-6-4-5-14(15)11-17(19)13-7-9-16(21-2)10-8-13/h7-10,14-15H,3-6,11-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyABYFBKKJSUGMRT-GJZGRUSLSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate with MolForge

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Related Compounds

1-(4-methoxyphenyl)-2-[6-[2-(4-methoxyphenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone;hydrochloride
CID 45048917
2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentan-1-one
CID 14381769
2-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)ethanone
CID 66570582
1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone
CID 102440764
2-cyclohexyl-1-(6-methoxynaphthalen-2-yl)ethanone
CID 63491322
2-[2-(4-methoxybenzoyl)cyclohex-2-en-1-yl]-1-(4-methoxyphenyl)ethanone
CID 101166633
cyclohexyl-[2-(4-methoxyphenyl)-2-oxoethyl]carbamic acid
CID 175054365
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
3-butoxy-1-(4-methoxyphenyl)propan-1-one
CID 115002247
2-(cycloheptylamino)-1-(4-methoxyphenyl)ethanone
CID 2404150
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate?
The IUPAC name of S-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate (CID 154715236) is S-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate.
What is the SMILES notation for S-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate?
The canonical SMILES for S-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate is CCSC(=O)C[C@@H]1CCC[C@H]1CC(=O)c1ccc(OC)cc1.
What is the InChIKey of S-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate?
The InChIKey is ABYFBKKJSUGMRT-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24O3S/c1-3-22-18(20)12-15-6-4-5-14(15)11-17(19)13-7-9-16(21-2)10-8-13/h7-10,14-15H,3-6,11-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of S-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate?
S-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate has a molecular weight of 320.45 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[(1S,2S)-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentyl]ethanethioate is sourced from PubChem (CID 154715236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).