2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid

C11H12F2O2S — CID 105353040

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C11H12F2O2S/c1-2-9(11(14)15)16-6-7-4-3-5-8(12)10(7)13/h3-5,9H,2,6H2,1H3,(H,14,15)
InChIKeyDPYVPYOEEATWDJ-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.06
Rot. Bonds5

About 2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid

2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid (PubChem CID 105353040) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid
PubChem CID105353040
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C11H12F2O2S/c1-2-9(11(14)15)16-6-7-4-3-5-8(12)10(7)13/h3-5,9H,2,6H2,1H3,(H,14,15)
InChIKeyDPYVPYOEEATWDJ-UHFFFAOYSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 105352845
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
2-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 24706071
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid
CID 105352718
1-(2,3-difluorophenyl)-4-methylhexan-2-one
CID 114875069
2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid
CID 91880343
2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83135397
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid
CID 105353050
1-ethyl-2,3-difluorobenzene;methanamine
CID 143205868
2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 23801430

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid (CID 105353040) is 2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid is CCC(SCc1cccc(F)c1F)C(=O)O.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid?
The InChIKey is DPYVPYOEEATWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-2-9(11(14)15)16-6-7-4-3-5-8(12)10(7)13/h3-5,9H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid?
2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid has a molecular weight of 246.28 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105353040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).