1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate

C13H12O4S — CID 162409126

IUPAC1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate
SMILESO=C(OC1COCCO1)c1cc2ccccc2s1
InChIInChI=1S/C13H12O4S/c14-13(17-12-8-15-5-6-16-12)11-7-9-3-1-2-4-10(9)18-11/h1-4,7,12H,5-6,8H2
InChIKeyJLMCHQYTATXOCY-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.43
Rot. Bonds2

About 1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate

1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate (PubChem CID 162409126) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate
PubChem CID162409126
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate
SMILESO=C(OC1COCCO1)c1cc2ccccc2s1
InChIInChI=1S/C13H12O4S/c14-13(17-12-8-15-5-6-16-12)11-7-9-3-1-2-4-10(9)18-11/h1-4,7,12H,5-6,8H2
InChIKeyJLMCHQYTATXOCY-UHFFFAOYSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate
CID 162409372
[(2R)-1,4-dioxan-2-yl] 2-methylbenzoate
CID 125480085
tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate
CID 102407716
bis(1-benzothiophen-2-yl)methanone
CID 5330534
N-[(R)-cyano-[(3S)-oxolan-3-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95289855
N-[(3R,4S)-4-ethoxyoxolan-3-yl]-1-benzothiophene-2-carboxamide
CID 133121701
[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone
CID 58875873
4-(1-benzothiophene-2-carbonylamino)-3-methyloxolane-3-carboxylic acid
CID 66254333
(4-acetamidophenyl) 1-benzothiophene-2-carboxylate
CID 27845456
(1-aminocyclopentanecarbonyl) 1-benzothiophene-2-carboxylate
CID 91152950
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286
1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 114909813

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate?
The IUPAC name of 1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate (CID 162409126) is 1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate.
What is the SMILES notation for 1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate?
The canonical SMILES for 1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate is O=C(OC1COCCO1)c1cc2ccccc2s1.
What is the InChIKey of 1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate?
The InChIKey is JLMCHQYTATXOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c14-13(17-12-8-15-5-6-16-12)11-7-9-3-1-2-4-10(9)18-11/h1-4,7,12H,5-6,8H2.
What are the key properties of 1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate?
1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate has a molecular weight of 264.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 162409126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).