methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate

C11H18O3S — CID 104752257

IUPACmethyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)C1CCCC1
InChIInChI=1S/C11H18O3S/c1-14-11(13)6-7-15-8-10(12)9-4-2-3-5-9/h9H,2-8H2,1H3
InChIKeyQNUSXALAEOPRFV-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.04
Rot. Bonds6

About methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate

methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate (PubChem CID 104752257) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate
PubChem CID104752257
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Namemethyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)C1CCCC1
InChIInChI=1S/C11H18O3S/c1-14-11(13)6-7-15-8-10(12)9-4-2-3-5-9/h9H,2-8H2,1H3
InChIKeyQNUSXALAEOPRFV-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-cyclooctyl-4-oxobutanoate
CID 155214467
methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate
CID 115653965
tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate
CID 116687313
methyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate
CID 138638056
1-cyclopropyl-2-propylsulfanylethanone
CID 63907545
methyl 2-[1-[(2-cyclopropyl-2-oxoethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777664
methyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate
CID 144866891
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
1-cyclohexyl-2-(cyclopentylmethylsulfanyl)ethanone
CID 104752304
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 102005460
methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate
CID 130272723

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate (CID 104752257) is methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate is COC(=O)CCSCC(=O)C1CCCC1.
What is the InChIKey of methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate?
The InChIKey is QNUSXALAEOPRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-14-11(13)6-7-15-8-10(12)9-4-2-3-5-9/h9H,2-8H2,1H3.
What are the key properties of methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate?
methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate has a molecular weight of 230.33 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate is sourced from PubChem (CID 104752257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).