ethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate

C18H26O3S — CID 10936184

IUPACethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate
SMILESCCOC(=O)C(C)(C)C(O)C1(Sc2ccccc2)CCCC1
InChIInChI=1S/C18H26O3S/c1-4-21-16(20)17(2,3)15(19)18(12-8-9-13-18)22-14-10-6-5-7-11-14/h5-7,10-11,15,19H,4,8-9,12-13H2,1-3H3
InChIKeyKUTCPTGAIBRIGM-UHFFFAOYSA-N
MW322.47 g/mol
LogP4.04
Rot. Bonds6

About ethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate

ethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate (PubChem CID 10936184) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is ethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate
PubChem CID10936184
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC Nameethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate
SMILESCCOC(=O)C(C)(C)C(O)C1(Sc2ccccc2)CCCC1
InChIInChI=1S/C18H26O3S/c1-4-21-16(20)17(2,3)15(19)18(12-8-9-13-18)22-14-10-6-5-7-11-14/h5-7,10-11,15,19H,4,8-9,12-13H2,1-3H3
InChIKeyKUTCPTGAIBRIGM-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
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
2,2-Dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10912935
(3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]-3-methylsulfanyloxolan-2-one
CID 101582299
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
methyl 7-[(1S,2R)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentyl]heptanoate
CID 132262437
Propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate
CID 10736745
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
ethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate
CID 11088267
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate
CID 13262358
methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate
CID 15680353
(3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 15705127

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate?
The IUPAC name of ethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate (CID 10936184) is ethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate.
What is the SMILES notation for ethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate?
The canonical SMILES for ethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate is CCOC(=O)C(C)(C)C(O)C1(Sc2ccccc2)CCCC1.
What is the InChIKey of ethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate?
The InChIKey is KUTCPTGAIBRIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3S/c1-4-21-16(20)17(2,3)15(19)18(12-8-9-13-18)22-14-10-6-5-7-11-14/h5-7,10-11,15,19H,4,8-9,12-13H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate?
ethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate has a molecular weight of 322.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate is sourced from PubChem (CID 10936184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).