2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid

C10H7F2NO3S — CID 134640446

IUPAC2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid
SMILESN#Cc1cc(OC(F)F)cc(CC(=O)O)c1S
InChIInChI=1S/C10H7F2NO3S/c11-10(12)16-7-1-5(3-8(14)15)9(17)6(2-7)4-13/h1-2,10,17H,3H2,(H,14,15)
InChIKeyIWZUIXMEDIJMDD-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.08
Rot. Bonds4

About 2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid

2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid (PubChem CID 134640446) has the molecular formula C10H7F2NO3S and a molecular weight of 259.23 g/mol. Its IUPAC name is 2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid
PubChem CID134640446
Molecular FormulaC10H7F2NO3S
Molecular Weight259.23 g/mol
Exact Mass259.01
IUPAC Name2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid
SMILESN#Cc1cc(OC(F)F)cc(CC(=O)O)c1S
InChIInChI=1S/C10H7F2NO3S/c11-10(12)16-7-1-5(3-8(14)15)9(17)6(2-7)4-13/h1-2,10,17H,3H2,(H,14,15)
InChIKeyIWZUIXMEDIJMDD-UHFFFAOYSA-N
XLogP2.08
TPSA70.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid
CID 135742926
2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid
CID 118996135
2-(3-cyano-5-methyl-2-sulfanylphenyl)acetic acid
CID 130952690
methyl 2-[2-(aminomethyl)-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134658183
ethyl 2-[2-chloro-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134653060
2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid
CID 134619935
2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid
CID 118827849
2-[2-chloro-5-(difluoromethoxy)-3-fluorophenyl]acetic acid
CID 171003435
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
2-[3-(chloromethyl)-5-cyano-4-(difluoromethoxy)phenyl]acetic acid
CID 134626534
ethyl 2-[3-cyano-5-(difluoromethyl)-2-sulfanylphenyl]acetate
CID 134654015
2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid
CID 171023330

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid (CID 134640446) is 2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid is N#Cc1cc(OC(F)F)cc(CC(=O)O)c1S.
What is the InChIKey of 2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid?
The InChIKey is IWZUIXMEDIJMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO3S/c11-10(12)16-7-1-5(3-8(14)15)9(17)6(2-7)4-13/h1-2,10,17H,3H2,(H,14,15).
What are the key properties of 2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid?
2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid has a molecular weight of 259.23 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5-(difluoromethoxy)-2-sulfanylphenyl]acetic acid is sourced from PubChem (CID 134640446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).