2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid

C16H17NO5S — CID 2854786

IUPAC2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid
SMILESCOc1ccc(SCCc2ccccn2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H15NOS.C2H2O4/c1-16-13-5-7-14(8-6-13)17-11-9-12-4-2-3-10-15-12;3-1(4)2(5)6/h2-8,10H,9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyJXUBWOXLCAGALZ-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.58
Rot. Bonds5

About 2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid

2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid (PubChem CID 2854786) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid
PubChem CID2854786
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid
SMILESCOc1ccc(SCCc2ccccn2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H15NOS.C2H2O4/c1-16-13-5-7-14(8-6-13)17-11-9-12-4-2-3-10-15-12;3-1(4)2(5)6/h2-8,10H,9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyJXUBWOXLCAGALZ-UHFFFAOYSA-N
XLogP2.58
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781
ethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone
CID 11138878
(Z)-but-2-enedioic acid;bis(trimethoxy(2-pyridin-2-ylethyl)silane)
CID 173055339
1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
CID 70396205
2-methyl-2-(2-pyridin-2-ylethylsulfanyl)propanoic acid
CID 81223611
1-methoxy-4-[2-(4-phenylphenyl)ethylsulfanyl]benzene
CID 132576482
2-[2-(3,4-dichlorophenyl)sulfanylethyl]pyridine
CID 873007
(3S)-3-(4-methoxyphenyl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 26404777
trimethoxy(2-pyridin-2-ylethyl)silane
CID 158126739
6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903462
1-[3-(4-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)urea
CID 60547411
(3R)-3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 42522519

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid (CID 2854786) is 2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid is COc1ccc(SCCc2ccccn2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid?
The InChIKey is JXUBWOXLCAGALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS.C2H2O4/c1-16-13-5-7-14(8-6-13)17-11-9-12-4-2-3-10-15-12;3-1(4)2(5)6/h2-8,10H,9,11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid?
2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid has a molecular weight of 335.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid is sourced from PubChem (CID 2854786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).