3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid

C7H10F2O2S — CID 129408589

IUPAC3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSC[C@H]1CC1(F)F
InChIInChI=1S/C7H10F2O2S/c8-7(9)3-5(7)4-12-2-1-6(10)11/h5H,1-4H2,(H,10,11)/t5-/m1/s1
InChIKeyCFNLMHGOXWWOQX-RXMQYKEDSA-N
MW196.22 g/mol
LogP1.85
Rot. Bonds5

About 3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid

3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid (PubChem CID 129408589) has the molecular formula C7H10F2O2S and a molecular weight of 196.22 g/mol. Its IUPAC name is 3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid
PubChem CID129408589
Molecular FormulaC7H10F2O2S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSC[C@H]1CC1(F)F
InChIInChI=1S/C7H10F2O2S/c8-7(9)3-5(7)4-12-2-1-6(10)11/h5H,1-4H2,(H,10,11)/t5-/m1/s1
InChIKeyCFNLMHGOXWWOQX-RXMQYKEDSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-fluoro-2-methylcyclopropyl)methylsulfanyl]-N-methylpropanamide
CID 134298581
(2,2-difluorocyclopropyl)methylsulfanylmethanethiol
CID 162588124
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
2-(2,2-difluorocyclopropyl)acetyl chloride
CID 14458504
3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
CID 43352504
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
3-(2,2-dichlorocyclopropyl)propanoic acid
CID 122163708
2-[(3,3-difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid
CID 142350707
3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid
CID 84657469
3-(2-oxopropylsulfanyl)propanoic acid
CID 12024482

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid (CID 129408589) is 3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid is O=C(O)CCSC[C@H]1CC1(F)F.
What is the InChIKey of 3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid?
The InChIKey is CFNLMHGOXWWOQX-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H10F2O2S/c8-7(9)3-5(7)4-12-2-1-6(10)11/h5H,1-4H2,(H,10,11)/t5-/m1/s1.
What are the key properties of 3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid?
3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid has a molecular weight of 196.22 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-2,2-difluorocyclopropyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 129408589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).