O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate

C24H30O2S — CID 142771295

IUPACO-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate
SMILESCCCc1ccc(C(=O)c2c(C)cc(C(C)(C)C)cc2C(=S)OCC)cc1
InChIInChI=1S/C24H30O2S/c1-7-9-17-10-12-18(13-11-17)22(25)21-16(3)14-19(24(4,5)6)15-20(21)23(27)26-8-2/h10-15H,7-9H2,1-6H3
InChIKeyKWVUPUOKWXMUGE-UHFFFAOYSA-N
MW382.57 g/mol
LogP6.19
Rot. Bonds6

About O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate

O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate (PubChem CID 142771295) has the molecular formula C24H30O2S and a molecular weight of 382.57 g/mol. Its IUPAC name is O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate.

Molecular Properties

Compound NameO-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate
PubChem CID142771295
Molecular FormulaC24H30O2S
Molecular Weight382.57 g/mol
Exact Mass382.20
IUPAC NameO-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate
SMILESCCCc1ccc(C(=O)c2c(C)cc(C(C)(C)C)cc2C(=S)OCC)cc1
InChIInChI=1S/C24H30O2S/c1-7-9-17-10-12-18(13-11-17)22(25)21-16(3)14-19(24(4,5)6)15-20(21)23(27)26-8-2/h10-15H,7-9H2,1-6H3
InChIKeyKWVUPUOKWXMUGE-UHFFFAOYSA-N
XLogP6.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate?
The IUPAC name of O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate (CID 142771295) is O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate.
What is the SMILES notation for O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate?
The canonical SMILES for O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate is CCCc1ccc(C(=O)c2c(C)cc(C(C)(C)C)cc2C(=S)OCC)cc1.
What is the InChIKey of O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate?
The InChIKey is KWVUPUOKWXMUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2S/c1-7-9-17-10-12-18(13-11-17)22(25)21-16(3)14-19(24(4,5)6)15-20(21)23(27)26-8-2/h10-15H,7-9H2,1-6H3.
What are the key properties of O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate?
O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate has a molecular weight of 382.57 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate is sourced from PubChem (CID 142771295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).