4-(difluoromethylsulfanyl)-2-methylbutanoic acid

C6H10F2O2S — CID 20699595

IUPAC4-(difluoromethylsulfanyl)-2-methylbutanoic acid
SMILESCC(CCSC(F)F)C(=O)O
InChIInChI=1S/C6H10F2O2S/c1-4(5(9)10)2-3-11-6(7)8/h4,6H,2-3H2,1H3,(H,9,10)
InChIKeyPUCFHLAYOCMKET-UHFFFAOYSA-N
MW184.21 g/mol
LogP2.05
Rot. Bonds5

About 4-(difluoromethylsulfanyl)-2-methylbutanoic acid

4-(difluoromethylsulfanyl)-2-methylbutanoic acid (PubChem CID 20699595) has the molecular formula C6H10F2O2S and a molecular weight of 184.21 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-2-methylbutanoic acid
PubChem CID20699595
Molecular FormulaC6H10F2O2S
Molecular Weight184.21 g/mol
Exact Mass184.04
IUPAC Name4-(difluoromethylsulfanyl)-2-methylbutanoic acid
SMILESCC(CCSC(F)F)C(=O)O
InChIInChI=1S/C6H10F2O2S/c1-4(5(9)10)2-3-11-6(7)8/h4,6H,2-3H2,1H3,(H,9,10)
InChIKeyPUCFHLAYOCMKET-UHFFFAOYSA-N
XLogP2.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate
CID 90899795
(2S)-4-fluoro-2-methylbutanoic acid
CID 89258003
5-hydroxy-2-methylhexanoic acid
CID 19873756
(2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 167733808
6-hydroxy-2,5-dimethylhept-6-enoic acid
CID 88859921
4-amino-2-methylbutanoic acid
CID 3759025
CID 159174397
CID 159174397
4-hydroxy-2-methylbutanoic acid;hydrochloride
CID 90219221
methanol;2-methylheptanoic acid
CID 174821979
calcium;hydride;2-methylhexanoic acid
CID 173227921
heptane;2-methylheptadecanoic acid
CID 175511035
2-methyloctanoic acid chloride
CID 86745562

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-2-methylbutanoic acid?
The IUPAC name of 4-(difluoromethylsulfanyl)-2-methylbutanoic acid (CID 20699595) is 4-(difluoromethylsulfanyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-2-methylbutanoic acid?
The canonical SMILES for 4-(difluoromethylsulfanyl)-2-methylbutanoic acid is CC(CCSC(F)F)C(=O)O.
What is the InChIKey of 4-(difluoromethylsulfanyl)-2-methylbutanoic acid?
The InChIKey is PUCFHLAYOCMKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O2S/c1-4(5(9)10)2-3-11-6(7)8/h4,6H,2-3H2,1H3,(H,9,10).
What are the key properties of 4-(difluoromethylsulfanyl)-2-methylbutanoic acid?
4-(difluoromethylsulfanyl)-2-methylbutanoic acid has a molecular weight of 184.21 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-2-methylbutanoic acid is sourced from PubChem (CID 20699595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).