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

C9H12F2O4S — CID 107775861

IUPAC2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid
SMILESCOC(=O)CC1(CSC(F)(F)C(=O)O)CC1
InChIInChI=1S/C9H12F2O4S/c1-15-6(12)4-8(2-3-8)5-16-9(10,11)7(13)14/h2-5H2,1H3,(H,13,14)
InChIKeySDWSDMVSLREKDJ-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.74
Rot. Bonds6

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

2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid (PubChem CID 107775861) has the molecular formula C9H12F2O4S and a molecular weight of 254.25 g/mol. Its IUPAC name is 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid
PubChem CID107775861
Molecular FormulaC9H12F2O4S
Molecular Weight254.25 g/mol
Exact Mass254.04
IUPAC Name2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid
SMILESCOC(=O)CC1(CSC(F)(F)C(=O)O)CC1
InChIInChI=1S/C9H12F2O4S/c1-15-6(12)4-8(2-3-8)5-16-9(10,11)7(13)14/h2-5H2,1H3,(H,13,14)
InChIKeySDWSDMVSLREKDJ-UHFFFAOYSA-N
XLogP1.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid (CID 107775861) is 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid is COC(=O)CC1(CSC(F)(F)C(=O)O)CC1.
What is the InChIKey of 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid?
The InChIKey is SDWSDMVSLREKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O4S/c1-15-6(12)4-8(2-3-8)5-16-9(10,11)7(13)14/h2-5H2,1H3,(H,13,14).
What are the key properties of 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid?
2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid has a molecular weight of 254.25 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 107775861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).