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

C19H26O3S2 — CID 90141665

IUPAC[1-ethanethioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate
SMILESCC(=S)SC(CC(C)C(=O)c1ccc(C)cc1)OC(=O)C(C)(C)C
InChIInChI=1S/C19H26O3S2/c1-12-7-9-15(10-8-12)17(20)13(2)11-16(24-14(3)23)22-18(21)19(4,5)6/h7-10,13,16H,11H2,1-6H3
InChIKeyQQEOJBPWBGHOJF-UHFFFAOYSA-N
MW366.55 g/mol
LogP5.20
Rot. Bonds6

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

[1-ethanethioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate (PubChem CID 90141665) has the molecular formula C19H26O3S2 and a molecular weight of 366.55 g/mol. Its IUPAC name is [1-ethanethioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-ethanethioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate
PubChem CID90141665
Molecular FormulaC19H26O3S2
Molecular Weight366.55 g/mol
Exact Mass366.13
IUPAC Name[1-ethanethioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate
SMILESCC(=S)SC(CC(C)C(=O)c1ccc(C)cc1)OC(=O)C(C)(C)C
InChIInChI=1S/C19H26O3S2/c1-12-7-9-15(10-8-12)17(20)13(2)11-16(24-14(3)23)22-18(21)19(4,5)6/h7-10,13,16H,11H2,1-6H3
InChIKeyQQEOJBPWBGHOJF-UHFFFAOYSA-N
XLogP5.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethanethioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-ethanethioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate (CID 90141665) is [1-ethanethioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-ethanethioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-ethanethioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate is CC(=S)SC(CC(C)C(=O)c1ccc(C)cc1)OC(=O)C(C)(C)C.
What is the InChIKey of [1-ethanethioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
The InChIKey is QQEOJBPWBGHOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3S2/c1-12-7-9-15(10-8-12)17(20)13(2)11-16(24-14(3)23)22-18(21)19(4,5)6/h7-10,13,16H,11H2,1-6H3.
What are the key properties of [1-ethanethioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
[1-ethanethioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate has a molecular weight of 366.55 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethanethioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 90141665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).