3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate

C16H18N2O2S — CID 78838453

IUPAC3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate
SMILESCc1cccc(CCCOC(=O)CSc2ccncc2)n1
InChIInChI=1S/C16H18N2O2S/c1-13-4-2-5-14(18-13)6-3-11-20-16(19)12-21-15-7-9-17-10-8-15/h2,4-5,7-10H,3,6,11-12H2,1H3
InChIKeyPYRMYCNGRGSVBI-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.05
Rot. Bonds7

About 3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate

3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate (PubChem CID 78838453) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate
PubChem CID78838453
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate
SMILESCc1cccc(CCCOC(=O)CSc2ccncc2)n1
InChIInChI=1S/C16H18N2O2S/c1-13-4-2-5-14(18-13)6-3-11-20-16(19)12-21-15-7-9-17-10-8-15/h2,4-5,7-10H,3,6,11-12H2,1H3
InChIKeyPYRMYCNGRGSVBI-UHFFFAOYSA-N
XLogP3.05
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methyl-2-pyridinyl)propyl 2-(4-acetamidophenyl)acetate
CID 78804341
3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate
CID 78769298
3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 86911953
3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
CID 137287411
3-(6-methyl-2-pyridinyl)propyl 4-[(4-chlorobenzoyl)amino]butanoate
CID 78769337
3-(6-methyl-2-pyridinyl)propyl 4-(furan-2-carbonylamino)butanoate
CID 86977764
3-(6-methyl-2-pyridinyl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 78830030
3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate
CID 78840516
2-methyl-6-(3-propoxypropyl)pyridine
CID 23516888
3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 78769255
hexadecyl 2-phenylsulfanylacetate
CID 531636
10-(6-methyl-2-pyridinyl)decanoic acid
CID 151281949

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate?
The IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate (CID 78838453) is 3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate is Cc1cccc(CCCOC(=O)CSc2ccncc2)n1.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate?
The InChIKey is PYRMYCNGRGSVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-13-4-2-5-14(18-13)6-3-11-20-16(19)12-21-15-7-9-17-10-8-15/h2,4-5,7-10H,3,6,11-12H2,1H3.
What are the key properties of 3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate?
3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate has a molecular weight of 302.40 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)propyl 2-pyridin-4-ylsulfanylacetate is sourced from PubChem (CID 78838453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).