6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone

C13H16N2O2S — CID 102923198

IUPAC6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone
SMILESO=C(c1cncnc1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H16N2O2S/c16-12(11-6-14-9-15-7-11)10-1-3-17-13(5-10)2-4-18-8-13/h6-7,9-10H,1-5,8H2
InChIKeyDTWOSHDUPWBRGE-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.96
Rot. Bonds2

About 6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone

6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone (PubChem CID 102923198) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone.

Molecular Properties

Compound Name6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone
PubChem CID102923198
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone
SMILESO=C(c1cncnc1)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H16N2O2S/c16-12(11-6-14-9-15-7-11)10-1-3-17-13(5-10)2-4-18-8-13/h6-7,9-10H,1-5,8H2
InChIKeyDTWOSHDUPWBRGE-UHFFFAOYSA-N
XLogP1.96
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

furan-3-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921246
(3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788182
(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 81494502
(1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79922079
(4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79912433
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 106754728
(2,4-difluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79922329
(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788211
(3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788360
(6-methoxypyridazin-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 103373092
(1-aminocyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 116576726
(5-ethylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788169

Frequently Asked Questions

What is the IUPAC name of 6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone?
The IUPAC name of 6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone (CID 102923198) is 6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone.
What is the SMILES notation for 6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone?
The canonical SMILES for 6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone is O=C(c1cncnc1)C1CCOC2(CCSC2)C1.
What is the InChIKey of 6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone?
The InChIKey is DTWOSHDUPWBRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-12(11-6-14-9-15-7-11)10-1-3-17-13(5-10)2-4-18-8-13/h6-7,9-10H,1-5,8H2.
What are the key properties of 6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone?
6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone has a molecular weight of 264.35 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone is sourced from PubChem (CID 102923198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).