2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone

C17H21FO2S — CID 79908379

IUPAC2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
SMILESO=C(Cc1ccc(F)cc1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H21FO2S/c18-15-3-1-13(2-4-15)11-16(19)14-5-8-20-17(12-14)6-9-21-10-7-17/h1-4,14H,5-12H2
InChIKeyOSEVEMNYKMHSLK-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.63
Rot. Bonds3

About 2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone

2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone (PubChem CID 79908379) has the molecular formula C17H21FO2S and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
PubChem CID79908379
Molecular FormulaC17H21FO2S
Molecular Weight308.42 g/mol
Exact Mass308.12
IUPAC Name2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
SMILESO=C(Cc1ccc(F)cc1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H21FO2S/c18-15-3-1-13(2-4-15)11-16(19)14-5-8-20-17(12-14)6-9-21-10-7-17/h1-4,14H,5-12H2
InChIKeyOSEVEMNYKMHSLK-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-Dimethoxyacetyl)-5-[(4-fluorophenyl)methyl]thian-4-one
CID 57644011
4-[3-fluoro-4-(methylsulfanyl)phenyl]-5-(tetrahydro-2H-pyran-4-yl)pent-1-en-3-one
CID 59331481
Ethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate
CID 90877549
[5-[2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate
CID 140994257
[5-[2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] butanoate
CID 140994260
[5-[2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] nonanoate
CID 140994262
[5-[2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate
CID 141055043
1-Cyclopropyl-2-(2-fluorophenyl)-2-(5-methoxythiolan-2-yl)ethanone
CID 141165176
[(6S)-6-(4-fluorophenyl)cyclohex-3-en-1-yl]-(oxan-4-yl)methanone
CID 175722270
(3R)-1-[(2R,6S)-6-methyl-1,3-oxathian-2-yl]-3-phenylbutan-1-one
CID 134981589
1-(4-Fluorophenyl)-3-(oxan-4-ylsulfanyl)propan-2-one
CID 62996666
1-(4-Fluorophenyl)-3-(oxan-4-ylsulfanyl)propan-1-one
CID 62997340

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone (CID 79908379) is 2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone is O=C(Cc1ccc(F)cc1)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone?
The InChIKey is OSEVEMNYKMHSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2S/c18-15-3-1-13(2-4-15)11-16(19)14-5-8-20-17(12-14)6-9-21-10-7-17/h1-4,14H,5-12H2.
What are the key properties of 2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone?
2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone has a molecular weight of 308.42 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone is sourced from PubChem (CID 79908379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).