(4,6-ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate

C18H26O4S — CID 18433169

IUPAC(4,6-ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CCS2(=O)=O
InChIInChI=1S/C18H26O4S/c1-11(19)22-16-13(17(2,3)4)10-14-12(8-9-23(14,20)21)15(16)18(5,6)7/h10H,8-9H2,1-7H3
InChIKeyJYTUBGJBFNIIHP-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.54
Rot. Bonds1

About (4,6-ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate

(4,6-ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate (PubChem CID 18433169) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is (4,6-ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate.

Molecular Properties

Compound Name(4,6-ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate
PubChem CID18433169
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name(4,6-ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CCS2(=O)=O
InChIInChI=1S/C18H26O4S/c1-11(19)22-16-13(17(2,3)4)10-14-12(8-9-23(14,20)21)15(16)18(5,6)7/h10H,8-9H2,1-7H3
InChIKeyJYTUBGJBFNIIHP-UHFFFAOYSA-N
XLogP3.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate?
The IUPAC name of (4,6-ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate (CID 18433169) is (4,6-ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate.
What is the SMILES notation for (4,6-ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate?
The canonical SMILES for (4,6-ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate is CC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CCS2(=O)=O.
What is the InChIKey of (4,6-ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate?
The InChIKey is JYTUBGJBFNIIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4S/c1-11(19)22-16-13(17(2,3)4)10-14-12(8-9-23(14,20)21)15(16)18(5,6)7/h10H,8-9H2,1-7H3.
What are the key properties of (4,6-ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate?
(4,6-ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate has a molecular weight of 338.47 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-ditert-butyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl) acetate is sourced from PubChem (CID 18433169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).