2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid

C15H12N2O3S — CID 107778880

IUPAC2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid
SMILESN#Cc1ccnc(SCCOc2ccccc2C(=O)O)c1
InChIInChI=1S/C15H12N2O3S/c16-10-11-5-6-17-14(9-11)21-8-7-20-13-4-2-1-3-12(13)15(18)19/h1-6,9H,7-8H2,(H,18,19)
InChIKeyZDNJOYYUGQNJPB-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.82
Rot. Bonds6

About 2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid

2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid (PubChem CID 107778880) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid
PubChem CID107778880
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid
SMILESN#Cc1ccnc(SCCOc2ccccc2C(=O)O)c1
InChIInChI=1S/C15H12N2O3S/c16-10-11-5-6-17-14(9-11)21-8-7-20-13-4-2-1-3-12(13)15(18)19/h1-6,9H,7-8H2,(H,18,19)
InChIKeyZDNJOYYUGQNJPB-UHFFFAOYSA-N
XLogP2.82
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-cyano-2-pyridinyl)oxy]benzoic acid
CID 61395565
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247
2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid
CID 107778903
2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23010008
2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid
CID 43532405
methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate
CID 103837436
2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid
CID 66217274
2-[2-[(4-cyano-2-pyridinyl)oxy]phenyl]acetic acid
CID 80741750
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid
CID 61384856
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid
CID 66229208
2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile
CID 95634366

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid (CID 107778880) is 2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid is N#Cc1ccnc(SCCOc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid?
The InChIKey is ZDNJOYYUGQNJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c16-10-11-5-6-17-14(9-11)21-8-7-20-13-4-2-1-3-12(13)15(18)19/h1-6,9H,7-8H2,(H,18,19).
What are the key properties of 2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid?
2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid has a molecular weight of 300.34 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid is sourced from PubChem (CID 107778880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).