2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone

C16H19BrO2S — CID 79921263

IUPAC2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
SMILESO=C(CSc1cccc(Br)c1)C1CCOC2(CCC2)C1
InChIInChI=1S/C16H19BrO2S/c17-13-3-1-4-14(9-13)20-11-15(18)12-5-8-19-16(10-12)6-2-7-16/h1,3-4,9,12H,2,5-8,10-11H2
InChIKeyYTAUTXGMNWNDHR-UHFFFAOYSA-N
MW355.30 g/mol
LogP4.46
Rot. Bonds4

About 2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone

2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone (PubChem CID 79921263) has the molecular formula C16H19BrO2S and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
PubChem CID79921263
Molecular FormulaC16H19BrO2S
Molecular Weight355.30 g/mol
Exact Mass354.03
IUPAC Name2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
SMILESO=C(CSc1cccc(Br)c1)C1CCOC2(CCC2)C1
InChIInChI=1S/C16H19BrO2S/c17-13-3-1-4-14(9-13)20-11-15(18)12-5-8-19-16(10-12)6-2-7-16/h1,3-4,9,12H,2,5-8,10-11H2
InChIKeyYTAUTXGMNWNDHR-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909417
2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909435
2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone
CID 66142772
2-(2-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909414
2-methylsulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 79921956
2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79913015
2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
CID 79909425
(5-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787252
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone
CID 79909424
2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone
CID 66087155
3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one
CID 116603291
2-(3-bromophenyl)sulfanyl-1-(2-ethylcyclohexyl)ethanone
CID 66143548

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone (CID 79921263) is 2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone is O=C(CSc1cccc(Br)c1)C1CCOC2(CCC2)C1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone?
The InChIKey is YTAUTXGMNWNDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO2S/c17-13-3-1-4-14(9-13)20-11-15(18)12-5-8-19-16(10-12)6-2-7-16/h1,3-4,9,12H,2,5-8,10-11H2.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone?
2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone has a molecular weight of 355.30 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone is sourced from PubChem (CID 79921263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).