[3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate

C17H20O5S — CID 69121392

IUPAC[3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCC(=O)C(C)(C)C
InChIInChI=1S/C17H20O5S/c1-5-20-16(19)22-15-14(21-10-13(18)17(2,3)4)11-8-6-7-9-12(11)23-15/h6-9H,5,10H2,1-4H3
InChIKeyGHCHXWDIFLDXSF-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.43
Rot. Bonds5

About [3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate

[3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate (PubChem CID 69121392) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is [3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate
PubChem CID69121392
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name[3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCC(=O)C(C)(C)C
InChIInChI=1S/C17H20O5S/c1-5-20-16(19)22-15-14(21-10-13(18)17(2,3)4)11-8-6-7-9-12(11)23-15/h6-9H,5,10H2,1-4H3
InChIKeyGHCHXWDIFLDXSF-UHFFFAOYSA-N
XLogP4.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl [3-[2-(4-fluorophenoxy)ethoxy]-1-benzothiophen-2-yl] carbonate
CID 69121400
Ethyl [3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophen-2-yl] carbonate
CID 69121413
[3-[(2,3-Difluorophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate
CID 69121468
Ethyl [3-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate
CID 69121628
Ethyl [3-[(4-fluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate
CID 69121848
Ethyl [3-[[4-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophen-2-yl] carbonate
CID 69121858
Ethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate
CID 87704806
2-Methyl-3-acetoxybenzo[b]thiophene
CID 12330804
Phenyl 3-(1-benzothiophen-2-yl)-2-methoxypropanoate
CID 17849328
(2-Methoxyphenyl) 3-(1-benzothiophen-2-yl)-2-methoxypropanoate
CID 17849332
2-(1-Benzothiophen-3-yloxy)acetic acid
CID 20142912
methyl (E)-3-(3-acetyloxy-1-benzothiophen-2-yl)prop-2-enoate
CID 20205011

Frequently Asked Questions

What is the IUPAC name of [3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate?
The IUPAC name of [3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate (CID 69121392) is [3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate.
What is the SMILES notation for [3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate?
The canonical SMILES for [3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate is CCOC(=O)Oc1sc2ccccc2c1OCC(=O)C(C)(C)C.
What is the InChIKey of [3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate?
The InChIKey is GHCHXWDIFLDXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-5-20-16(19)22-15-14(21-10-13(18)17(2,3)4)11-8-6-7-9-12(11)23-15/h6-9H,5,10H2,1-4H3.
What are the key properties of [3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate?
[3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate has a molecular weight of 336.41 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophen-2-yl] ethyl carbonate is sourced from PubChem (CID 69121392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).