6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid

C15H14ClNO3S — CID 61304899

IUPAC6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCCCOc2ccc(Cl)cc2)nc1
InChIInChI=1S/C15H14ClNO3S/c16-12-3-5-13(6-4-12)20-8-1-9-21-14-7-2-11(10-17-14)15(18)19/h2-7,10H,1,8-9H2,(H,18,19)
InChIKeyFJAHGAYRYBDDJN-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.99
Rot. Bonds7

About 6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid

6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 61304899) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is 6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid
PubChem CID61304899
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCCCOc2ccc(Cl)cc2)nc1
InChIInChI=1S/C15H14ClNO3S/c16-12-3-5-13(6-4-12)20-8-1-9-21-14-7-2-11(10-17-14)15(18)19/h2-7,10H,1,8-9H2,(H,18,19)
InChIKeyFJAHGAYRYBDDJN-UHFFFAOYSA-N
XLogP3.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 55535867
6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid
CID 61491369
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125
6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 61304915
[6-[3-(4-methoxyphenoxy)propylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 55578558
6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid
CID 61485145
6-(3-methoxy-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
CID 43617633
5-chloro-2-(2-phenoxyethylsulfanyl)pyridine
CID 112815251
5-[3-(4-chlorophenoxy)propoxy]pyridine-3-carboxylic acid
CID 63852389
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide
CID 32941899
4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409305
2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid
CID 43242208

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid (CID 61304899) is 6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(SCCCOc2ccc(Cl)cc2)nc1.
What is the InChIKey of 6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is FJAHGAYRYBDDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c16-12-3-5-13(6-4-12)20-8-1-9-21-14-7-2-11(10-17-14)15(18)19/h2-7,10H,1,8-9H2,(H,18,19).
What are the key properties of 6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid?
6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 323.80 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 61304899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).