2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid

C9H13FO4S — CID 107775791

IUPAC2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid
SMILESCOC(=O)CC1(CSC(F)C(=O)O)CC1
InChIInChI=1S/C9H13FO4S/c1-14-6(11)4-9(2-3-9)5-15-7(10)8(12)13/h7H,2-5H2,1H3,(H,12,13)
InChIKeyRORUCKIJOFYCTA-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.44
Rot. Bonds6

About 2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid

2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid (PubChem CID 107775791) has the molecular formula C9H13FO4S and a molecular weight of 236.26 g/mol. Its IUPAC name is 2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid
PubChem CID107775791
Molecular FormulaC9H13FO4S
Molecular Weight236.26 g/mol
Exact Mass236.05
IUPAC Name2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid
SMILESCOC(=O)CC1(CSC(F)C(=O)O)CC1
InChIInChI=1S/C9H13FO4S/c1-14-6(11)4-9(2-3-9)5-15-7(10)8(12)13/h7H,2-5H2,1H3,(H,12,13)
InChIKeyRORUCKIJOFYCTA-UHFFFAOYSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-((acetylthio)methyl)cyclopropaneacetate
CID 53482060
2-[1-(2,2-Difluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65442124
2-[1-(2,2,2-Trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65443069
2-[1-[2-(2,2,2-Trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443085
2-[1-[3-(2,2,2-Trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443086
2-[1-(3,3,3-Trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid
CID 65443900
2-[1-[2-(Trifluoromethoxy)ethylsulfanylmethyl]cyclopropyl]acetic acid
CID 65805134
2-[1-[2-(Trifluoromethoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid
CID 65805257
2-[1-(2-Fluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 80699405
2-[1-(3-Fluoropropylsulfanylmethyl)cyclopropyl]acetic acid
CID 81106397
2-[1-(2,2,2-Trifluoroethoxymethylsulfanylmethyl)cyclopropyl]acetic acid
CID 106704472
Ethyl 2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetate
CID 107775815

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid (CID 107775791) is 2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid is COC(=O)CC1(CSC(F)C(=O)O)CC1.
What is the InChIKey of 2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid?
The InChIKey is RORUCKIJOFYCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO4S/c1-14-6(11)4-9(2-3-9)5-15-7(10)8(12)13/h7H,2-5H2,1H3,(H,12,13).
What are the key properties of 2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid?
2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid has a molecular weight of 236.26 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 107775791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).