1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid

C11H10F2O2S — CID 116855431

IUPAC1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2cc(F)ccc2F)CCC1
InChIInChI=1S/C11H10F2O2S/c12-7-2-3-8(13)9(6-7)16-11(10(14)15)4-1-5-11/h2-3,6H,1,4-5H2,(H,14,15)
InChIKeyQETJDIFSGHLLKC-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.06
Rot. Bonds3

About 1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid

1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 116855431) has the molecular formula C11H10F2O2S and a molecular weight of 244.26 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID116855431
Molecular FormulaC11H10F2O2S
Molecular Weight244.26 g/mol
Exact Mass244.04
IUPAC Name1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2cc(F)ccc2F)CCC1
InChIInChI=1S/C11H10F2O2S/c12-7-2-3-8(13)9(6-7)16-11(10(14)15)4-1-5-11/h2-3,6H,1,4-5H2,(H,14,15)
InChIKeyQETJDIFSGHLLKC-UHFFFAOYSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 97324
Propionic acid, 2-methyl-2-(phenylthio)-
CID 199886
3-Methyl-2-(phenylsulfanyl)butanoic acid
CID 15555177
Cyclopentanecarboxylic acid, 1-(phenylthio)-
CID 3044621
3-(4-Fluorophenylthio)propanoic acid
CID 2778889
3-[(2-Fluorophenyl)sulfanyl]propanoic acid
CID 7131505
3-[(3,4-Difluorophenyl)sulfanyl]propanoic acid
CID 4962867
2-[(4-Fluorophenyl)sulfanyl]propanoic acid
CID 11820095
3-[(4-Fluorophenyl)sulfanyl]-2-methylpropanoic acid
CID 43538143
2,2-Difluoro-2-((4-fluorophenyl)sulfanyl)acetic acid
CID 58756984
2-Fluoro-3-(2-fluorophenyl)sulfanyl-3-oxopropanoic acid
CID 121331705
4-(4-Fluorobenzenesulfinyl)butanoic acid
CID 61303533

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid (CID 116855431) is 1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid is O=C(O)C1(Sc2cc(F)ccc2F)CCC1.
What is the InChIKey of 1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is QETJDIFSGHLLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O2S/c12-7-2-3-8(13)9(6-7)16-11(10(14)15)4-1-5-11/h2-3,6H,1,4-5H2,(H,14,15).
What are the key properties of 1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 244.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 116855431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).