2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid

C14H11F2NO3S — CID 43352306

IUPAC2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1ccccc1OC(F)F
InChIInChI=1S/C14H11F2NO3S/c15-14(16)20-11-6-2-1-4-9(11)8-21-12-10(13(18)19)5-3-7-17-12/h1-7,14H,8H2,(H,18,19)
InChIKeyJRYXAZVUJJDSSB-UHFFFAOYSA-N
MW311.31 g/mol
LogP3.67
Rot. Bonds6

About 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 43352306) has the molecular formula C14H11F2NO3S and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID43352306
Molecular FormulaC14H11F2NO3S
Molecular Weight311.31 g/mol
Exact Mass311.04
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1ccccc1OC(F)F
InChIInChI=1S/C14H11F2NO3S/c15-14(16)20-11-6-2-1-4-9(11)8-21-12-10(13(18)19)5-3-7-17-12/h1-7,14H,8H2,(H,18,19)
InChIKeyJRYXAZVUJJDSSB-UHFFFAOYSA-N
XLogP3.67
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 43242335
2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10688093
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 43385187
2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 63744676
2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10572066
2-(2,2,3,3-tetrafluoropropylsulfanyl)pyridine-3-carboxylic acid
CID 46398493
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
N-[[2-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine-3-carboxamide
CID 107358541
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
CID 55546321
N-[[2-(difluoromethoxy)phenyl]methyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 86998055
2-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 103754084
2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid (CID 43352306) is 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1SCc1ccccc1OC(F)F.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is JRYXAZVUJJDSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3S/c15-14(16)20-11-6-2-1-4-9(11)8-21-12-10(13(18)19)5-3-7-17-12/h1-7,14H,8H2,(H,18,19).
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid?
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 311.31 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 43352306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).