3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid

C12H13ClF2O3S — CID 64916884

IUPAC3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1cc(Cl)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C12H13ClF2O3S/c1-7(11(16)17)5-19-6-8-4-9(13)2-3-10(8)18-12(14)15/h2-4,7,12H,5-6H2,1H3,(H,16,17)
InChIKeyJJKRCKFECOOAJB-UHFFFAOYSA-N
MW310.75 g/mol
LogP3.90
Rot. Bonds7

About 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid

3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid (PubChem CID 64916884) has the molecular formula C12H13ClF2O3S and a molecular weight of 310.75 g/mol. Its IUPAC name is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid
PubChem CID64916884
Molecular FormulaC12H13ClF2O3S
Molecular Weight310.75 g/mol
Exact Mass310.02
IUPAC Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1cc(Cl)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C12H13ClF2O3S/c1-7(11(16)17)5-19-6-8-4-9(13)2-3-10(8)18-12(14)15/h2-4,7,12H,5-6H2,1H3,(H,16,17)
InChIKeyJJKRCKFECOOAJB-UHFFFAOYSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 62639812
(2R)-2-amino-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]propanamide
CID 119340956
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 102615124
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid
CID 43619420
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate
CID 60965747
3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 106861575
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-N-methylpropanamide
CID 61464183
3-[(5-cyano-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914501
3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61009362
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914076

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid (CID 64916884) is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid is CC(CSCc1cc(Cl)ccc1OC(F)F)C(=O)O.
What is the InChIKey of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is JJKRCKFECOOAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O3S/c1-7(11(16)17)5-19-6-8-4-9(13)2-3-10(8)18-12(14)15/h2-4,7,12H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid?
3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 310.75 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 64916884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).