2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid

C9H16O3S — CID 65441337

IUPAC2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid
SMILESCCOCSCC1(CC(=O)O)CC1
InChIInChI=1S/C9H16O3S/c1-2-12-7-13-6-9(3-4-9)5-8(10)11/h2-7H2,1H3,(H,10,11)
InChIKeyUYHGDNMEAGLKPL-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.97
Rot. Bonds7

About 2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid

2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 65441337) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID65441337
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid
SMILESCCOCSCC1(CC(=O)O)CC1
InChIInChI=1S/C9H16O3S/c1-2-12-7-13-6-9(3-4-9)5-8(10)11/h2-7H2,1H3,(H,10,11)
InChIKeyUYHGDNMEAGLKPL-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-((acetylthio)methyl)cyclopropaneacetate
CID 53482060
2-[1-[(3-Methoxy-3-methylbutyl)sulfinylmethyl]cyclopropyl]acetic acid
CID 103036330
2-[1-[3-(2,2,2-Trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443086
2-[1-[2-(Trifluoromethoxy)ethylsulfanylmethyl]cyclopropyl]acetic acid
CID 65805134
2-[1-(2,2,2-Trifluoroethoxymethylsulfanylmethyl)cyclopropyl]acetic acid
CID 106704472
2-Fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid
CID 107775791
Methyl 2-[1-(3-fluoropropylsulfanylmethyl)cyclopropyl]acetate
CID 107775952
5-(5-Hydroxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid
CID 9965412
Ethyl 8-hydroxy-3,3-dimethyl-6-thiaoctanoate
CID 14536797
2-[1-(Acetylsulfanylmethyl)cyclopropyl]acetic acid
CID 22404472
trans-(1R,3S)-2,2-dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid
CID 22812046
2,2-Dimethyl-3-(2-methylpropylsulfanylmethyl)cyclopropane-1-carboxylic acid
CID 23342343

Frequently Asked Questions

What is the IUPAC name of 2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid (CID 65441337) is 2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid is CCOCSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is UYHGDNMEAGLKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-2-12-7-13-6-9(3-4-9)5-8(10)11/h2-7H2,1H3,(H,10,11).
What are the key properties of 2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 204.29 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65441337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).