(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate

C22H32O4S — CID 18433155

IUPAC(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate
SMILESCC(=O)OCC1(C)Cc2c(cc(C(C)(C)C)c(OC(C)=O)c2C(C)(C)C)S1
InChIInChI=1S/C22H32O4S/c1-13(23)25-12-22(9)11-15-17(27-22)10-16(20(3,4)5)19(26-14(2)24)18(15)21(6,7)8/h10H,11-12H2,1-9H3
InChIKeyXCSZBQMRQLIIDV-UHFFFAOYSA-N
MW392.56 g/mol
LogP5.18
Rot. Bonds3

About (5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate

(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate (PubChem CID 18433155) has the molecular formula C22H32O4S and a molecular weight of 392.56 g/mol. Its IUPAC name is (5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate
PubChem CID18433155
Molecular FormulaC22H32O4S
Molecular Weight392.56 g/mol
Exact Mass392.20
IUPAC Name(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate
SMILESCC(=O)OCC1(C)Cc2c(cc(C(C)(C)C)c(OC(C)=O)c2C(C)(C)C)S1
InChIInChI=1S/C22H32O4S/c1-13(23)25-12-22(9)11-15-17(27-22)10-16(20(3,4)5)19(26-14(2)24)18(15)21(6,7)8/h10H,11-12H2,1-9H3
InChIKeyXCSZBQMRQLIIDV-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate?
The IUPAC name of (5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate (CID 18433155) is (5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate.
What is the SMILES notation for (5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate?
The canonical SMILES for (5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate is CC(=O)OCC1(C)Cc2c(cc(C(C)(C)C)c(OC(C)=O)c2C(C)(C)C)S1.
What is the InChIKey of (5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate?
The InChIKey is XCSZBQMRQLIIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4S/c1-13(23)25-12-22(9)11-15-17(27-22)10-16(20(3,4)5)19(26-14(2)24)18(15)21(6,7)8/h10H,11-12H2,1-9H3.
What are the key properties of (5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate?
(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate has a molecular weight of 392.56 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzothiophen-2-yl)methyl acetate is sourced from PubChem (CID 18433155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).