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

C20H29IO2S — CID 18433184

IUPAC[4,6-ditert-butyl-2-(iodomethyl)-2-methyl-3H-1-benzothiophen-5-yl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CC(C)(CI)S2
InChIInChI=1S/C20H29IO2S/c1-12(22)23-17-14(18(2,3)4)9-15-13(16(17)19(5,6)7)10-20(8,11-21)24-15/h9H,10-11H2,1-8H3
InChIKeyMNGWKFNRROGUDS-UHFFFAOYSA-N
MW460.42 g/mol
LogP6.05
Rot. Bonds2

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

[4,6-ditert-butyl-2-(iodomethyl)-2-methyl-3H-1-benzothiophen-5-yl] acetate (PubChem CID 18433184) has the molecular formula C20H29IO2S and a molecular weight of 460.42 g/mol. Its IUPAC name is [4,6-ditert-butyl-2-(iodomethyl)-2-methyl-3H-1-benzothiophen-5-yl] acetate.

Molecular Properties

Compound Name[4,6-ditert-butyl-2-(iodomethyl)-2-methyl-3H-1-benzothiophen-5-yl] acetate
PubChem CID18433184
Molecular FormulaC20H29IO2S
Molecular Weight460.42 g/mol
Exact Mass460.09
IUPAC Name[4,6-ditert-butyl-2-(iodomethyl)-2-methyl-3H-1-benzothiophen-5-yl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CC(C)(CI)S2
InChIInChI=1S/C20H29IO2S/c1-12(22)23-17-14(18(2,3)4)9-15-13(16(17)19(5,6)7)10-20(8,11-21)24-15/h9H,10-11H2,1-8H3
InChIKeyMNGWKFNRROGUDS-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.42
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,6-ditert-butyl-2-(iodomethyl)-2-methyl-3H-1-benzothiophen-5-yl] acetate?
The IUPAC name of [4,6-ditert-butyl-2-(iodomethyl)-2-methyl-3H-1-benzothiophen-5-yl] acetate (CID 18433184) is [4,6-ditert-butyl-2-(iodomethyl)-2-methyl-3H-1-benzothiophen-5-yl] acetate.
What is the SMILES notation for [4,6-ditert-butyl-2-(iodomethyl)-2-methyl-3H-1-benzothiophen-5-yl] acetate?
The canonical SMILES for [4,6-ditert-butyl-2-(iodomethyl)-2-methyl-3H-1-benzothiophen-5-yl] acetate is CC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CC(C)(CI)S2.
What is the InChIKey of [4,6-ditert-butyl-2-(iodomethyl)-2-methyl-3H-1-benzothiophen-5-yl] acetate?
The InChIKey is MNGWKFNRROGUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29IO2S/c1-12(22)23-17-14(18(2,3)4)9-15-13(16(17)19(5,6)7)10-20(8,11-21)24-15/h9H,10-11H2,1-8H3.
What are the key properties of [4,6-ditert-butyl-2-(iodomethyl)-2-methyl-3H-1-benzothiophen-5-yl] acetate?
[4,6-ditert-butyl-2-(iodomethyl)-2-methyl-3H-1-benzothiophen-5-yl] acetate has a molecular weight of 460.42 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-ditert-butyl-2-(iodomethyl)-2-methyl-3H-1-benzothiophen-5-yl] acetate is sourced from PubChem (CID 18433184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).