[1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate

C20H28O4S2 — CID 90143457

IUPAC[1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate
SMILESCCOC(=S)SC(CC(C)C(=O)c1ccc(C)cc1)OC(=O)C(C)(C)C
InChIInChI=1S/C20H28O4S2/c1-7-23-19(25)26-16(24-18(22)20(4,5)6)12-14(3)17(21)15-10-8-13(2)9-11-15/h8-11,14,16H,7,12H2,1-6H3
InChIKeyZILZMUQZYPAYSJ-UHFFFAOYSA-N
MW396.57 g/mol
LogP5.17
Rot. Bonds7

About [1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate

[1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate (PubChem CID 90143457) has the molecular formula C20H28O4S2 and a molecular weight of 396.57 g/mol. Its IUPAC name is [1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate
PubChem CID90143457
Molecular FormulaC20H28O4S2
Molecular Weight396.57 g/mol
Exact Mass396.14
IUPAC Name[1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate
SMILESCCOC(=S)SC(CC(C)C(=O)c1ccc(C)cc1)OC(=O)C(C)(C)C
InChIInChI=1S/C20H28O4S2/c1-7-23-19(25)26-16(24-18(22)20(4,5)6)12-14(3)17(21)15-10-8-13(2)9-11-15/h8-11,14,16H,7,12H2,1-6H3
InChIKeyZILZMUQZYPAYSJ-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate (CID 90143457) is [1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate is CCOC(=S)SC(CC(C)C(=O)c1ccc(C)cc1)OC(=O)C(C)(C)C.
What is the InChIKey of [1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
The InChIKey is ZILZMUQZYPAYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4S2/c1-7-23-19(25)26-16(24-18(22)20(4,5)6)12-14(3)17(21)15-10-8-13(2)9-11-15/h8-11,14,16H,7,12H2,1-6H3.
What are the key properties of [1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
[1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate has a molecular weight of 396.57 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 90143457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).