methyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate

C9H14O3S — CID 53482060

IUPACmethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSC(C)=O)CC1
InChIInChI=1S/C9H14O3S/c1-7(10)13-6-9(3-4-9)5-8(11)12-2/h3-6H2,1-2H3
InChIKeyLWCGYSJHYCTYEQ-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.61
Rot. Bonds4

About methyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate

methyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate (PubChem CID 53482060) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is methyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate
PubChem CID53482060
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Namemethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSC(C)=O)CC1
InChIInChI=1S/C9H14O3S/c1-7(10)13-6-9(3-4-9)5-8(11)12-2/h3-6H2,1-2H3
InChIKeyLWCGYSJHYCTYEQ-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-(mercaptomethyl)cyclopropaneacetate
CID 15288152
2-Fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid
CID 107775791
Ethyl 2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetate
CID 107775815
2,2-Difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid
CID 107775861
Methyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107775932
Methyl 2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetate
CID 107775952
Methyl 2-[1-(3,3,3-trifluoropropylsulfanylmethyl)cyclopropyl]acetate
CID 107775958
Methyl 2-[1-(2,2-difluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107775989
Methyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate
CID 107776054
Methyl 2-[1-(difluoromethylsulfanylmethyl)cyclopropyl]acetate
CID 107776063
Methyl 2-[1-(trifluoromethylsulfanylmethyl)cyclopropyl]acetate
CID 107776103
Methyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate
CID 107776256

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate (CID 53482060) is methyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate is COC(=O)CC1(CSC(C)=O)CC1.
What is the InChIKey of methyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate?
The InChIKey is LWCGYSJHYCTYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-7(10)13-6-9(3-4-9)5-8(11)12-2/h3-6H2,1-2H3.
What are the key properties of methyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate?
methyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate has a molecular weight of 202.27 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 53482060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).