ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate

C18H24O3S — CID 10980154

IUPACethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate
SMILESCCOC(=O)CCC(Sc1ccccc1)C1(C)CCCC1=O
InChIInChI=1S/C18H24O3S/c1-3-21-17(20)12-11-16(18(2)13-7-10-15(18)19)22-14-8-5-4-6-9-14/h4-6,8-9,16H,3,7,10-13H2,1-2H3
InChIKeyMUCOYDFMIHTCDD-UHFFFAOYSA-N
MW320.45 g/mol
LogP4.25
Rot. Bonds7

About ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate

ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate (PubChem CID 10980154) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate
PubChem CID10980154
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Nameethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate
SMILESCCOC(=O)CCC(Sc1ccccc1)C1(C)CCCC1=O
InChIInChI=1S/C18H24O3S/c1-3-21-17(20)12-11-16(18(2)13-7-10-15(18)19)22-14-8-5-4-6-9-14/h4-6,8-9,16H,3,7,10-13H2,1-2H3
InChIKeyMUCOYDFMIHTCDD-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(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
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
(1-Ethylsulfanyl-2-oxo-4-phenylbutyl) acetate
CID 176425818
Ethyl 2-acetylsulfanyl-3-phenylpropanoate
CID 11184320
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
ethyl (2S,5S)-2-benzyl-5-fluoro-4,4-dimethyl-3-oxothiolane-2-carboxylate
CID 9995540
ethyl (2S,5R)-2-benzyl-5-fluoro-4,4-dimethyl-3-oxothiolane-2-carboxylate
CID 44459576
Ethyl 8-acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoate
CID 22759229

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate?
The IUPAC name of ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate (CID 10980154) is ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate.
What is the SMILES notation for ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate?
The canonical SMILES for ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate is CCOC(=O)CCC(Sc1ccccc1)C1(C)CCCC1=O.
What is the InChIKey of ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate?
The InChIKey is MUCOYDFMIHTCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-3-21-17(20)12-11-16(18(2)13-7-10-15(18)19)22-14-8-5-4-6-9-14/h4-6,8-9,16H,3,7,10-13H2,1-2H3.
What are the key properties of ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate?
ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate has a molecular weight of 320.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate is sourced from PubChem (CID 10980154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).