methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate

C10H16O3S — CID 107777659

IUPACmethyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCC=O)CC1
InChIInChI=1S/C10H16O3S/c1-13-9(12)7-10(3-4-10)8-14-6-2-5-11/h5H,2-4,6-8H2,1H3
InChIKeyAQUSJQCALLUXEF-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.65
Rot. Bonds7

About methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate

methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate (PubChem CID 107777659) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate
PubChem CID107777659
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Namemethyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCC=O)CC1
InChIInChI=1S/C10H16O3S/c1-13-9(12)7-10(3-4-10)8-14-6-2-5-11/h5H,2-4,6-8H2,1H3
InChIKeyAQUSJQCALLUXEF-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
methyl 2-[1-(2-oxoethylsulfanylmethyl)cyclopropyl]acetate
CID 107777676
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963
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-hydroxy-2-methylpropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107775920
methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate
CID 107776475
methyl 2-[1-[(3-amino-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778117
methyl 2-[1-[(2-cyclopropyl-2-oxoethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777664
methyl 2-[1-[2-(2-oxocyclopentyl)ethylsulfanylmethyl]cyclopropyl]acetate
CID 107777667
2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid
CID 107775852

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate (CID 107777659) is methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate is COC(=O)CC1(CSCCC=O)CC1.
What is the InChIKey of methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate?
The InChIKey is AQUSJQCALLUXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-13-9(12)7-10(3-4-10)8-14-6-2-5-11/h5H,2-4,6-8H2,1H3.
What are the key properties of methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate?
methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate has a molecular weight of 216.30 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107777659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).