(4,6-ditert-butyl-1-benzothiophen-5-yl) acetate

C18H24O2S — CID 18433178

IUPAC(4,6-ditert-butyl-1-benzothiophen-5-yl) acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2sccc2c1C(C)(C)C
InChIInChI=1S/C18H24O2S/c1-11(19)20-16-13(17(2,3)4)10-14-12(8-9-21-14)15(16)18(5,6)7/h8-10H,1-7H3
InChIKeyYOGQIUSKOWCRET-UHFFFAOYSA-N
MW304.45 g/mol
LogP5.42
Rot. Bonds1

About (4,6-ditert-butyl-1-benzothiophen-5-yl) acetate

(4,6-ditert-butyl-1-benzothiophen-5-yl) acetate (PubChem CID 18433178) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is (4,6-ditert-butyl-1-benzothiophen-5-yl) acetate.

Molecular Properties

Compound Name(4,6-ditert-butyl-1-benzothiophen-5-yl) acetate
PubChem CID18433178
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name(4,6-ditert-butyl-1-benzothiophen-5-yl) acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2sccc2c1C(C)(C)C
InChIInChI=1S/C18H24O2S/c1-11(19)20-16-13(17(2,3)4)10-14-12(8-9-21-14)15(16)18(5,6)7/h8-10H,1-7H3
InChIKeyYOGQIUSKOWCRET-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,6-ditert-butyl-1-benzothiophen-5-yl) acetate?
The IUPAC name of (4,6-ditert-butyl-1-benzothiophen-5-yl) acetate (CID 18433178) is (4,6-ditert-butyl-1-benzothiophen-5-yl) acetate.
What is the SMILES notation for (4,6-ditert-butyl-1-benzothiophen-5-yl) acetate?
The canonical SMILES for (4,6-ditert-butyl-1-benzothiophen-5-yl) acetate is CC(=O)Oc1c(C(C)(C)C)cc2sccc2c1C(C)(C)C.
What is the InChIKey of (4,6-ditert-butyl-1-benzothiophen-5-yl) acetate?
The InChIKey is YOGQIUSKOWCRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2S/c1-11(19)20-16-13(17(2,3)4)10-14-12(8-9-21-14)15(16)18(5,6)7/h8-10H,1-7H3.
What are the key properties of (4,6-ditert-butyl-1-benzothiophen-5-yl) acetate?
(4,6-ditert-butyl-1-benzothiophen-5-yl) acetate has a molecular weight of 304.45 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-ditert-butyl-1-benzothiophen-5-yl) acetate is sourced from PubChem (CID 18433178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).