tert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate

C20H22O5S2 — CID 22092542

IUPACtert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1S(=O)(=O)CC2Sc1ccccc1
InChIInChI=1S/C20H22O5S2/c1-20(2,3)25-18(21)12-24-16-11-7-10-15-17(13-27(22,23)19(15)16)26-14-8-5-4-6-9-14/h4-11,17H,12-13H2,1-3H3
InChIKeyIKPKJUBFMOHFMH-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate

tert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate (PubChem CID 22092542) has the molecular formula C20H22O5S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is tert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate
PubChem CID22092542
Molecular FormulaC20H22O5S2
Molecular Weight406.53 g/mol
Exact Mass406.09
IUPAC Nametert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1S(=O)(=O)CC2Sc1ccccc1
InChIInChI=1S/C20H22O5S2/c1-20(2,3)25-18(21)12-24-16-11-7-10-15-17(13-27(22,23)19(15)16)26-14-8-5-4-6-9-14/h4-11,17H,12-13H2,1-3H3
InChIKeyIKPKJUBFMOHFMH-UHFFFAOYSA-N
XLogP4.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate?
The IUPAC name of tert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate (CID 22092542) is tert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate.
What is the SMILES notation for tert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate?
The canonical SMILES for tert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate is CC(C)(C)OC(=O)COc1cccc2c1S(=O)(=O)CC2Sc1ccccc1.
What is the InChIKey of tert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate?
The InChIKey is IKPKJUBFMOHFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5S2/c1-20(2,3)25-18(21)12-24-16-11-7-10-15-17(13-27(22,23)19(15)16)26-14-8-5-4-6-9-14/h4-11,17H,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate?
tert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate has a molecular weight of 406.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1,1-dioxo-3-phenylsulfanyl-2,3-dihydro-1-benzothiophen-7-yl)oxy]acetate is sourced from PubChem (CID 22092542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).