(2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate

C17H20O3S — CID 10804472

IUPAC(2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate
SMILESCC(=O)OC1(Sc2ccccc2)C(=O)CC12CCCCC2
InChIInChI=1S/C17H20O3S/c1-13(18)20-17(21-14-8-4-2-5-9-14)15(19)12-16(17)10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-12H2,1H3
InChIKeyOYQOUXIXYBLFKG-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.96
Rot. Bonds3

About (2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate

(2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate (PubChem CID 10804472) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is (2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate.

Molecular Properties

Compound Name(2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate
PubChem CID10804472
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name(2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate
SMILESCC(=O)OC1(Sc2ccccc2)C(=O)CC12CCCCC2
InChIInChI=1S/C17H20O3S/c1-13(18)20-17(21-14-8-4-2-5-9-14)15(19)12-16(17)10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-12H2,1H3
InChIKeyOYQOUXIXYBLFKG-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-phenylsulfanylcyclopropyl) acetate
CID 10954773
2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid
CID 65142377
(1-phenylcyclopropyl) acetate
CID 121216912
2,2-bis(phenylsulfanyl)cyclohexan-1-one
CID 15577924
[(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate
CID 58843843
4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one
CID 86099453
2,2-bis(phenylsulfanyl)oxane
CID 14100930
S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate
CID 11111514
(3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one
CID 23253915
ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate
CID 11208149
2-(1-phenylsulfanylcyclobutyl)acetic acid
CID 66745606
ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate
CID 177427395

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate?
The IUPAC name of (2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate (CID 10804472) is (2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate.
What is the SMILES notation for (2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate?
The canonical SMILES for (2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate is CC(=O)OC1(Sc2ccccc2)C(=O)CC12CCCCC2.
What is the InChIKey of (2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate?
The InChIKey is OYQOUXIXYBLFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-13(18)20-17(21-14-8-4-2-5-9-14)15(19)12-16(17)10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-12H2,1H3.
What are the key properties of (2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate?
(2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate has a molecular weight of 304.41 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3-phenylsulfanylspiro[3.5]nonan-3-yl) acetate is sourced from PubChem (CID 10804472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).