6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one

C12H15ClN2O2S — CID 114582015

IUPAC6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1C1CCOC2(CCSC2)C1
InChIInChI=1S/C12H15ClN2O2S/c13-10-5-11(16)15(8-14-10)9-1-3-17-12(6-9)2-4-18-7-12/h5,8-9H,1-4,6-7H2
InChIKeyDZQIFHODNYBDEP-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.12
Rot. Bonds1

About 6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one

6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one (PubChem CID 114582015) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one
PubChem CID114582015
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1C1CCOC2(CCSC2)C1
InChIInChI=1S/C12H15ClN2O2S/c13-10-5-11(16)15(8-14-10)9-1-3-17-12(6-9)2-4-18-7-12/h5,8-9H,1-4,6-7H2
InChIKeyDZQIFHODNYBDEP-UHFFFAOYSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one (CID 114582015) is 6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one is O=c1cc(Cl)ncn1C1CCOC2(CCSC2)C1.
What is the InChIKey of 6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one?
The InChIKey is DZQIFHODNYBDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c13-10-5-11(16)15(8-14-10)9-1-3-17-12(6-9)2-4-18-7-12/h5,8-9H,1-4,6-7H2.
What are the key properties of 6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one?
6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one has a molecular weight of 286.78 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrimidin-4-one is sourced from PubChem (CID 114582015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).