(3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

C16H22N2O2S — CID 105119728

IUPAC(3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESCCc1nnc(C)cc1C(=O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H22N2O2S/c1-3-14-13(8-11(2)17-18-14)15(19)12-4-6-20-16(9-12)5-7-21-10-16/h8,12H,3-7,9-10H2,1-2H3
InChIKeyMFRBGNPMPQOSNI-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.83
Rot. Bonds3

About (3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

(3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (PubChem CID 105119728) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
PubChem CID105119728
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESCCc1nnc(C)cc1C(=O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H22N2O2S/c1-3-14-13(8-11(2)17-18-14)15(19)12-4-6-20-16(9-12)5-7-21-10-16/h8,12H,3-7,9-10H2,1-2H3
InChIKeyMFRBGNPMPQOSNI-UHFFFAOYSA-N
XLogP2.83
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788211
(5-ethylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788169
(2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788424
(2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 105119876
6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone
CID 102923198
(2,4-difluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79922329
(6-methoxypyridazin-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 103373092
(4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921860
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 106754728
(2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 81299046
(2-amino-5-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 116602697
(3-ethyl-1-methylpyrazol-4-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 102811812

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (CID 105119728) is (3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is CCc1nnc(C)cc1C(=O)C1CCOC2(CCSC2)C1.
What is the InChIKey of (3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The InChIKey is MFRBGNPMPQOSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-14-13(8-11(2)17-18-14)15(19)12-4-6-20-16(9-12)5-7-21-10-16/h8,12H,3-7,9-10H2,1-2H3.
What are the key properties of (3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
(3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone has a molecular weight of 306.43 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 105119728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).