2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone

C19H20O2S — CID 69145747

IUPAC2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone
SMILESCc1sc(C(=O)COc2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H20O2S/c1-11-16-13(9-14-17(16)19(14,2)3)18(22-11)15(20)10-21-12-7-5-4-6-8-12/h4-8,14,17H,9-10H2,1-3H3/t14-,17-/m1/s1
InChIKeyLDHAWNOWDLWKBM-RHSMWYFYSA-N
MW312.43 g/mol
LogP4.61
Rot. Bonds4

About 2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone

2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone (PubChem CID 69145747) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is 2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone
PubChem CID69145747
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Name2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone
SMILESCc1sc(C(=O)COc2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H20O2S/c1-11-16-13(9-14-17(16)19(14,2)3)18(22-11)15(20)10-21-12-7-5-4-6-8-12/h4-8,14,17H,9-10H2,1-3H3/t14-,17-/m1/s1
InChIKeyLDHAWNOWDLWKBM-RHSMWYFYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone with MolForge

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Related Compounds

2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 7604377
phenol;2-phenoxy-1-phenylethanone
CID 161484281
chloromethane;2-phenoxyacetic acid
CID 157255542
methyl 2-phenoxyethaneperoxoate
CID 57363881
2-ethylbutanoic acid;2-phenoxyacetic acid
CID 69343570
1-(3,5-dichlorophenyl)-2-phenoxyethanone
CID 146005989
2-phenoxyacetic acid;titanium
CID 174896747
(1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate
CID 56694906
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-oxo-3-phenoxypropanoic acid
CID 18994126
N-tert-butyl-3-(2-phenoxyacetyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
CID 4895587

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone (CID 69145747) is 2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone is Cc1sc(C(=O)COc2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of 2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone?
The InChIKey is LDHAWNOWDLWKBM-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H20O2S/c1-11-16-13(9-14-17(16)19(14,2)3)18(22-11)15(20)10-21-12-7-5-4-6-8-12/h4-8,14,17H,9-10H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of 2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone?
2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone has a molecular weight of 312.43 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]ethanone is sourced from PubChem (CID 69145747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).