S-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate

C21H32O2S — CID 158504557

IUPACS-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(CCC(=O)CCCCCC(C)(C)C)cc1
InChIInChI=1S/C21H32O2S/c1-17(22)24-16-19-11-9-18(10-12-19)13-14-20(23)8-6-5-7-15-21(2,3)4/h9-12H,5-8,13-16H2,1-4H3
InChIKeyFPJMXIAHLLDQIK-UHFFFAOYSA-N
MW348.55 g/mol
LogP5.96
Rot. Bonds10

About S-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate

S-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate (PubChem CID 158504557) has the molecular formula C21H32O2S and a molecular weight of 348.55 g/mol. Its IUPAC name is S-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate
PubChem CID158504557
Molecular FormulaC21H32O2S
Molecular Weight348.55 g/mol
Exact Mass348.21
IUPAC NameS-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(CCC(=O)CCCCCC(C)(C)C)cc1
InChIInChI=1S/C21H32O2S/c1-17(22)24-16-19-11-9-18(10-12-19)13-14-20(23)8-6-5-7-15-21(2,3)4/h9-12H,5-8,13-16H2,1-4H3
InChIKeyFPJMXIAHLLDQIK-UHFFFAOYSA-N
XLogP5.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355031
1,4-bis(10,10-dimethylundecyl)benzene
CID 151982772
1-(4-aminophenyl)nonan-3-one
CID 116605500
7,7-dimethyl-1-phenyloctan-4-one
CID 105093400
1-(4-methylphenyl)dodecan-3-one
CID 105086419
15,15-dimethylhexadecan-2-one
CID 19021221
1-(4-methoxyphenyl)nonan-3-one
CID 114966639
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
1-hydroxy-4-phenylbutan-2-one;S-(2-oxo-4-phenylbutyl) ethanethioate
CID 87718174
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
1-(4-hydroxyphenyl)heptan-3-one
CID 154262256
1-(4-aminophenyl)dec-9-en-3-one
CID 107010981

Frequently Asked Questions

What is the IUPAC name of S-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate?
The IUPAC name of S-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate (CID 158504557) is S-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate is CC(=O)SCc1ccc(CCC(=O)CCCCCC(C)(C)C)cc1.
What is the InChIKey of S-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate?
The InChIKey is FPJMXIAHLLDQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2S/c1-17(22)24-16-19-11-9-18(10-12-19)13-14-20(23)8-6-5-7-15-21(2,3)4/h9-12H,5-8,13-16H2,1-4H3.
What are the key properties of S-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate?
S-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate has a molecular weight of 348.55 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate is sourced from PubChem (CID 158504557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).