(4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate

C14H12BrNO2S — CID 2355477

IUPAC(4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO2S/c1-19-13-12(3-2-8-16-13)14(17)18-9-10-4-6-11(15)7-5-10/h2-8H,9H2,1H3
InChIKeyKPAWWESBSDVVJZ-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.92
Rot. Bonds4

About (4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate

(4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2355477) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2355477
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name(4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO2S/c1-19-13-12(3-2-8-16-13)14(17)18-9-10-4-6-11(15)7-5-10/h2-8H,9H2,1H3
InChIKeyKPAWWESBSDVVJZ-UHFFFAOYSA-N
XLogP3.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl Nicotinate
CID 7191
2-{[(3-Bromophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
CID 4249714
Nicotinic acid 4-bromo-benzyl ester
CID 887297
2-[(4-Bromophenyl)sulfanyl]pyridine-3-carboxylic acid
CID 2125330
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
Methyl 6-(benzylsulfanyl)nicotinate
CID 902001
(3,3-Dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate
CID 2381986
(4-Nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2427957
2-(4-Bromophenyl)-2-oxoethyl nicotinate
CID 765179
(4-Bromophenyl)methyl pyridine-4-carboxylate
CID 1094796
2-(5-Bromothiophen-2-yl)-2-oxoethyl 2-(methylthio)nicotinate
CID 2336320
(2-Fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2417716

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 2355477) is (4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is KPAWWESBSDVVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c1-19-13-12(3-2-8-16-13)14(17)18-9-10-4-6-11(15)7-5-10/h2-8H,9H2,1H3.
What are the key properties of (4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 338.23 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2355477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).