2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid

C13H16F2O4S — CID 105352638

IUPAC2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(OC(F)F)c(OC)c1)C(=O)O
InChIInChI=1S/C13H16F2O4S/c1-3-11(12(16)17)20-7-8-4-5-9(19-13(14)15)10(6-8)18-2/h4-6,11,13H,3,7H2,1-2H3,(H,16,17)
InChIKeyLYNXDZIKONDQQY-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.39
Rot. Bonds8

About 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid

2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid (PubChem CID 105352638) has the molecular formula C13H16F2O4S and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid
PubChem CID105352638
Molecular FormulaC13H16F2O4S
Molecular Weight306.33 g/mol
Exact Mass306.07
IUPAC Name2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(OC(F)F)c(OC)c1)C(=O)O
InChIInChI=1S/C13H16F2O4S/c1-3-11(12(16)17)20-7-8-4-5-9(19-13(14)15)10(6-8)18-2/h4-6,11,13H,3,7H2,1-2H3,(H,16,17)
InChIKeyLYNXDZIKONDQQY-UHFFFAOYSA-N
XLogP3.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 105353097
(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid
CID 120511758
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]butanoic acid
CID 105353057
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid
CID 61012005
N-benzyl-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]acetamide
CID 8969520
[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate
CID 78805538
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid
CID 105353126
5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid
CID 114193865
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide
CID 8969526
(2S)-2-(4-ethyl-2-methoxyphenoxy)propanoic acid
CID 107663541
2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]butanoic acid
CID 105353071

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid (CID 105352638) is 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid is CCC(SCc1ccc(OC(F)F)c(OC)c1)C(=O)O.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid?
The InChIKey is LYNXDZIKONDQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4S/c1-3-11(12(16)17)20-7-8-4-5-9(19-13(14)15)10(6-8)18-2/h4-6,11,13H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid?
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid has a molecular weight of 306.33 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).