methyl 2-pyrimidin-2-ylsulfanylhexanoate

C11H16N2O2S — CID 115608236

IUPACmethyl 2-pyrimidin-2-ylsulfanylhexanoate
SMILESCCCCC(Sc1ncccn1)C(=O)OC
InChIInChI=1S/C11H16N2O2S/c1-3-4-6-9(10(14)15-2)16-11-12-7-5-8-13-11/h5,7-9H,3-4,6H2,1-2H3
InChIKeyOCDBCPNSKQMRHQ-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.30
Rot. Bonds6

About methyl 2-pyrimidin-2-ylsulfanylhexanoate

methyl 2-pyrimidin-2-ylsulfanylhexanoate (PubChem CID 115608236) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is methyl 2-pyrimidin-2-ylsulfanylhexanoate.

Molecular Properties

Compound Namemethyl 2-pyrimidin-2-ylsulfanylhexanoate
PubChem CID115608236
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Namemethyl 2-pyrimidin-2-ylsulfanylhexanoate
SMILESCCCCC(Sc1ncccn1)C(=O)OC
InChIInChI=1S/C11H16N2O2S/c1-3-4-6-9(10(14)15-2)16-11-12-7-5-8-13-11/h5,7-9H,3-4,6H2,1-2H3
InChIKeyOCDBCPNSKQMRHQ-UHFFFAOYSA-N
XLogP2.30
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-pyrimidin-2-ylsulfanylhexanoate?
The IUPAC name of methyl 2-pyrimidin-2-ylsulfanylhexanoate (CID 115608236) is methyl 2-pyrimidin-2-ylsulfanylhexanoate.
What is the SMILES notation for methyl 2-pyrimidin-2-ylsulfanylhexanoate?
The canonical SMILES for methyl 2-pyrimidin-2-ylsulfanylhexanoate is CCCCC(Sc1ncccn1)C(=O)OC.
What is the InChIKey of methyl 2-pyrimidin-2-ylsulfanylhexanoate?
The InChIKey is OCDBCPNSKQMRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-3-4-6-9(10(14)15-2)16-11-12-7-5-8-13-11/h5,7-9H,3-4,6H2,1-2H3.
What are the key properties of methyl 2-pyrimidin-2-ylsulfanylhexanoate?
methyl 2-pyrimidin-2-ylsulfanylhexanoate has a molecular weight of 240.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pyrimidin-2-ylsulfanylhexanoate is sourced from PubChem (CID 115608236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).