(2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

C16H19FO3S — CID 81299046

IUPAC(2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESCOc1ccc(C(=O)C2CCOC3(CCSC3)C2)c(F)c1
InChIInChI=1S/C16H19FO3S/c1-19-12-2-3-13(14(17)8-12)15(18)11-4-6-20-16(9-11)5-7-21-10-16/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyWONNMRKXBXXCJM-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.32
Rot. Bonds3

About (2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

(2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (PubChem CID 81299046) has the molecular formula C16H19FO3S and a molecular weight of 310.39 g/mol. Its IUPAC name is (2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
PubChem CID81299046
Molecular FormulaC16H19FO3S
Molecular Weight310.39 g/mol
Exact Mass310.10
IUPAC Name(2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESCOc1ccc(C(=O)C2CCOC3(CCSC3)C2)c(F)c1
InChIInChI=1S/C16H19FO3S/c1-19-12-2-3-13(14(17)8-12)15(18)11-4-6-20-16(9-11)5-7-21-10-16/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyWONNMRKXBXXCJM-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-difluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79922329
(2-amino-5-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 116602697
(4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921860
(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788211
(6-methoxypyridazin-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 103373092
(2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787768
(5-ethylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788169
methyl 6-oxa-2-thiaspiro[4.5]decane-9-carboxylate
CID 106942420
(2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788424
(2-fluoro-4-methoxyphenyl)-pyrrolidin-3-ylmethanone
CID 103397092
(2-fluoro-4-methoxyphenyl)-(4-methylcyclohexyl)methanone
CID 81304901
(4-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79913550

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (CID 81299046) is (2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is COc1ccc(C(=O)C2CCOC3(CCSC3)C2)c(F)c1.
What is the InChIKey of (2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The InChIKey is WONNMRKXBXXCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3S/c1-19-12-2-3-13(14(17)8-12)15(18)11-4-6-20-16(9-11)5-7-21-10-16/h2-3,8,11H,4-7,9-10H2,1H3.
What are the key properties of (2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
(2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone has a molecular weight of 310.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 81299046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).