methyl 4-(pyridin-2-ylsulfanylmethyl)benzoate

C14H13NO2S — CID 2741552

IUPACmethyl 4-(pyridin-2-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2ccccn2)cc1
InChIInChI=1S/C14H13NO2S/c1-17-14(16)12-7-5-11(6-8-12)10-18-13-4-2-3-9-15-13/h2-9H,10H2,1H3
InChIKeyNQUYHRFNBWPMBP-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.16
Rot. Bonds4

About methyl 4-(pyridin-2-ylsulfanylmethyl)benzoate

methyl 4-(pyridin-2-ylsulfanylmethyl)benzoate (PubChem CID 2741552) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is methyl 4-(pyridin-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(pyridin-2-ylsulfanylmethyl)benzoate
PubChem CID2741552
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Namemethyl 4-(pyridin-2-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2ccccn2)cc1
InChIInChI=1S/C14H13NO2S/c1-17-14(16)12-7-5-11(6-8-12)10-18-13-4-2-3-9-15-13/h2-9H,10H2,1H3
InChIKeyNQUYHRFNBWPMBP-UHFFFAOYSA-N
XLogP3.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
Methyl 5-(tert-butyl)-3-[(2-pyridylsulfonyl)methyl]thiophene-2-carboxylate
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Methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 888648
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
Methyl 6-(benzylsulfanyl)nicotinate
CID 902001
1-(4-Methoxycarbonyl-benzyl)-pyridinium
CID 23724200
2-(Pyridin-2-ylsulfanyl)-1-p-tolyl-ethanone
CID 650306
Methyl 3-nitro-4-(pyridin-2-ylthio)benzoate
CID 726084
Methyl 2-[(2-oxo-2-phenylethyl)sulfanyl]isonicotinate
CID 902057
Methyl 2-[2-(pyridin-2-ylsulfanyl)acetamido]benzoate
CID 667093
2-[(2-Oxo-2-phenylethyl)thio]nicotinic acid
CID 2046224
Methyl 4-(4-pyridinyl)benzoate
CID 5152686

Frequently Asked Questions

What is the IUPAC name of methyl 4-(pyridin-2-ylsulfanylmethyl)benzoate?
The IUPAC name of methyl 4-(pyridin-2-ylsulfanylmethyl)benzoate (CID 2741552) is methyl 4-(pyridin-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 4-(pyridin-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 4-(pyridin-2-ylsulfanylmethyl)benzoate is COC(=O)c1ccc(CSc2ccccn2)cc1.
What is the InChIKey of methyl 4-(pyridin-2-ylsulfanylmethyl)benzoate?
The InChIKey is NQUYHRFNBWPMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-17-14(16)12-7-5-11(6-8-12)10-18-13-4-2-3-9-15-13/h2-9H,10H2,1H3.
What are the key properties of methyl 4-(pyridin-2-ylsulfanylmethyl)benzoate?
methyl 4-(pyridin-2-ylsulfanylmethyl)benzoate has a molecular weight of 259.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pyridin-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 2741552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).