3-methyl-2-pyrimidin-2-ylsulfanylquinoline

C14H11N3S — CID 11837538

IUPAC3-methyl-2-pyrimidin-2-ylsulfanylquinoline
SMILESCc1cc2ccccc2nc1Sc1ncccn1
InChIInChI=1S/C14H11N3S/c1-10-9-11-5-2-3-6-12(11)17-13(10)18-14-15-7-4-8-16-14/h2-9H,1H3
InChIKeyZXKJOTOMWIGWIC-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.48
Rot. Bonds2

About 3-methyl-2-pyrimidin-2-ylsulfanylquinoline

3-methyl-2-pyrimidin-2-ylsulfanylquinoline (PubChem CID 11837538) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-methyl-2-pyrimidin-2-ylsulfanylquinoline.

Molecular Properties

Compound Name3-methyl-2-pyrimidin-2-ylsulfanylquinoline
PubChem CID11837538
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name3-methyl-2-pyrimidin-2-ylsulfanylquinoline
SMILESCc1cc2ccccc2nc1Sc1ncccn1
InChIInChI=1S/C14H11N3S/c1-10-9-11-5-2-3-6-12(11)17-13(10)18-14-15-7-4-8-16-14/h2-9H,1H3
InChIKeyZXKJOTOMWIGWIC-UHFFFAOYSA-N
XLogP3.48
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-pyrimidin-2-ylsulfanylquinoline?
The IUPAC name of 3-methyl-2-pyrimidin-2-ylsulfanylquinoline (CID 11837538) is 3-methyl-2-pyrimidin-2-ylsulfanylquinoline.
What is the SMILES notation for 3-methyl-2-pyrimidin-2-ylsulfanylquinoline?
The canonical SMILES for 3-methyl-2-pyrimidin-2-ylsulfanylquinoline is Cc1cc2ccccc2nc1Sc1ncccn1.
What is the InChIKey of 3-methyl-2-pyrimidin-2-ylsulfanylquinoline?
The InChIKey is ZXKJOTOMWIGWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c1-10-9-11-5-2-3-6-12(11)17-13(10)18-14-15-7-4-8-16-14/h2-9H,1H3.
What are the key properties of 3-methyl-2-pyrimidin-2-ylsulfanylquinoline?
3-methyl-2-pyrimidin-2-ylsulfanylquinoline has a molecular weight of 253.33 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-pyrimidin-2-ylsulfanylquinoline is sourced from PubChem (CID 11837538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).