2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone

C17H21FO2S — CID 79909417

IUPAC2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
SMILESO=C(CSc1cccc(F)c1)C1CCOC2(CCCC2)C1
InChIInChI=1S/C17H21FO2S/c18-14-4-3-5-15(10-14)21-12-16(19)13-6-9-20-17(11-13)7-1-2-8-17/h3-5,10,13H,1-2,6-9,11-12H2
InChIKeyBIIZBDHCDAPNHI-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.23
Rot. Bonds4

About 2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone

2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone (PubChem CID 79909417) has the molecular formula C17H21FO2S and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
PubChem CID79909417
Molecular FormulaC17H21FO2S
Molecular Weight308.42 g/mol
Exact Mass308.12
IUPAC Name2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
SMILESO=C(CSc1cccc(F)c1)C1CCOC2(CCCC2)C1
InChIInChI=1S/C17H21FO2S/c18-14-4-3-5-15(10-14)21-12-16(19)13-6-9-20-17(11-13)7-1-2-8-17/h3-5,10,13H,1-2,6-9,11-12H2
InChIKeyBIIZBDHCDAPNHI-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909435
2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 79921263
2-(2-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909414
(3-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79913116
2-(3-fluorophenyl)sulfanyl-1-(4-methylcyclohexyl)ethanone
CID 66071426
2-(2-fluorophenyl)-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79912806
(2,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79921615
(3,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79913940
2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
CID 79909425
1-(1-oxaspiro[5.5]undecan-4-yl)-2-phenylethanone
CID 79912329
2-methylsulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 79921956
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone
CID 79909424

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone?
The IUPAC name of 2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone (CID 79909417) is 2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone?
The canonical SMILES for 2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone is O=C(CSc1cccc(F)c1)C1CCOC2(CCCC2)C1.
What is the InChIKey of 2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone?
The InChIKey is BIIZBDHCDAPNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2S/c18-14-4-3-5-15(10-14)21-12-16(19)13-6-9-20-17(11-13)7-1-2-8-17/h3-5,10,13H,1-2,6-9,11-12H2.
What are the key properties of 2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone?
2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone has a molecular weight of 308.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone is sourced from PubChem (CID 79909417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).