2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

C13H16N2OS2 — CID 107384780

IUPAC2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESO=C1CCCCc2nc(C3CSCCS3)ncc21
InChIInChI=1S/C13H16N2OS2/c16-11-4-2-1-3-10-9(11)7-14-13(15-10)12-8-17-5-6-18-12/h7,12H,1-6,8H2
InChIKeyNNIIIVWMDUYAKB-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.91
Rot. Bonds1

About 2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (PubChem CID 107384780) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
PubChem CID107384780
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESO=C1CCCCc2nc(C3CSCCS3)ncc21
InChIInChI=1S/C13H16N2OS2/c16-11-4-2-1-3-10-9(11)7-14-13(15-10)12-8-17-5-6-18-12/h7,12H,1-6,8H2
InChIKeyNNIIIVWMDUYAKB-UHFFFAOYSA-N
XLogP2.91
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The IUPAC name of 2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (CID 107384780) is 2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The canonical SMILES for 2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is O=C1CCCCc2nc(C3CSCCS3)ncc21.
What is the InChIKey of 2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The InChIKey is NNIIIVWMDUYAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c16-11-4-2-1-3-10-9(11)7-14-13(15-10)12-8-17-5-6-18-12/h7,12H,1-6,8H2.
What are the key properties of 2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one has a molecular weight of 280.42 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is sourced from PubChem (CID 107384780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).