methyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate

C14H22O3S — CID 107777667

IUPACmethyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCC2CCCC2=O)CC1
InChIInChI=1S/C14H22O3S/c1-17-13(16)9-14(6-7-14)10-18-8-5-11-3-2-4-12(11)15/h11H,2-10H2,1H3
InChIKeyYQGOVPDNMFHBOP-UHFFFAOYSA-N
MW270.39 g/mol
LogP2.82
Rot. Bonds7

About methyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777667) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is methyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107777667
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Namemethyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCC2CCCC2=O)CC1
InChIInChI=1S/C14H22O3S/c1-17-13(16)9-14(6-7-14)10-18-8-5-11-3-2-4-12(11)15/h11H,2-10H2,1H3
InChIKeyYQGOVPDNMFHBOP-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 52.82
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 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
2-[2-(2-methoxyethylsulfanyl)ethyl]cyclopentan-1-one
CID 79564860
methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate
CID 107777659
2-[2-(3-methoxypropylsulfanyl)ethyl]cyclopentan-1-one
CID 79573564
methyl 2-[1-[(2-cyclopropyl-2-oxoethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777664
methyl 2-[1-(2-methylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
CID 107776022
methyl 2-[1-(2-ethylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
CID 107775995
methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776455
methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107775985
methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107776393
methyl 2-[1-[2-(2-oxoimidazolidin-1-yl)ethylsulfanylmethyl]cyclopropyl]acetate
CID 114000208

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate (CID 107777667) is methyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCCC2CCCC2=O)CC1.
What is the InChIKey of methyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is YQGOVPDNMFHBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-17-13(16)9-14(6-7-14)10-18-8-5-11-3-2-4-12(11)15/h11H,2-10H2,1H3.
What are the key properties of methyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 270.39 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).