O-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate

C15H17NO2S — CID 22628432

IUPACO-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate
SMILESCCOC(=S)c1ccc(C)c(-c2cc(C)no2)c1C
InChIInChI=1S/C15H17NO2S/c1-5-17-15(19)12-7-6-9(2)14(11(12)4)13-8-10(3)16-18-13/h6-8H,5H2,1-4H3
InChIKeyLAOHMOGCDZDXBR-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.98
Rot. Bonds3

About O-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate

O-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate (PubChem CID 22628432) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is O-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate.

Molecular Properties

Compound NameO-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate
PubChem CID22628432
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC NameO-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate
SMILESCCOC(=S)c1ccc(C)c(-c2cc(C)no2)c1C
InChIInChI=1S/C15H17NO2S/c1-5-17-15(19)12-7-6-9(2)14(11(12)4)13-8-10(3)16-18-13/h6-8H,5H2,1-4H3
InChIKeyLAOHMOGCDZDXBR-UHFFFAOYSA-N
XLogP3.98
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate?
The IUPAC name of O-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate (CID 22628432) is O-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate.
What is the SMILES notation for O-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate?
The canonical SMILES for O-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate is CCOC(=S)c1ccc(C)c(-c2cc(C)no2)c1C.
What is the InChIKey of O-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate?
The InChIKey is LAOHMOGCDZDXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-5-17-15(19)12-7-6-9(2)14(11(12)4)13-8-10(3)16-18-13/h6-8H,5H2,1-4H3.
What are the key properties of O-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate?
O-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate has a molecular weight of 275.37 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2,4-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)benzenecarbothioate is sourced from PubChem (CID 22628432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).