3-pyrimidin-2-ylsulfanylazepan-2-one

C10H13N3OS — CID 42896551

IUPAC3-pyrimidin-2-ylsulfanylazepan-2-one
SMILESO=C1NCCCCC1Sc1ncccn1
InChIInChI=1S/C10H13N3OS/c14-9-8(4-1-2-5-11-9)15-10-12-6-3-7-13-10/h3,6-8H,1-2,4-5H2,(H,11,14)
InChIKeyCMJWROPZMXEVGI-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.24
Rot. Bonds2

About 3-pyrimidin-2-ylsulfanylazepan-2-one

3-pyrimidin-2-ylsulfanylazepan-2-one (PubChem CID 42896551) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-pyrimidin-2-ylsulfanylazepan-2-one.

Molecular Properties

Compound Name3-pyrimidin-2-ylsulfanylazepan-2-one
PubChem CID42896551
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name3-pyrimidin-2-ylsulfanylazepan-2-one
SMILESO=C1NCCCCC1Sc1ncccn1
InChIInChI=1S/C10H13N3OS/c14-9-8(4-1-2-5-11-9)15-10-12-6-3-7-13-10/h3,6-8H,1-2,4-5H2,(H,11,14)
InChIKeyCMJWROPZMXEVGI-UHFFFAOYSA-N
XLogP1.24
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-2-ylsulfanylazepan-2-one?
The IUPAC name of 3-pyrimidin-2-ylsulfanylazepan-2-one (CID 42896551) is 3-pyrimidin-2-ylsulfanylazepan-2-one.
What is the SMILES notation for 3-pyrimidin-2-ylsulfanylazepan-2-one?
The canonical SMILES for 3-pyrimidin-2-ylsulfanylazepan-2-one is O=C1NCCCCC1Sc1ncccn1.
What is the InChIKey of 3-pyrimidin-2-ylsulfanylazepan-2-one?
The InChIKey is CMJWROPZMXEVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c14-9-8(4-1-2-5-11-9)15-10-12-6-3-7-13-10/h3,6-8H,1-2,4-5H2,(H,11,14).
What are the key properties of 3-pyrimidin-2-ylsulfanylazepan-2-one?
3-pyrimidin-2-ylsulfanylazepan-2-one has a molecular weight of 223.30 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-ylsulfanylazepan-2-one is sourced from PubChem (CID 42896551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).