2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol

C12H17NO3S — CID 83985592

IUPAC2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol
SMILESNC(CO)c1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C12H17NO3S/c13-9(7-14)11-6-8-10(17-11)2-1-3-12(8)15-4-5-16-12/h6,9,14H,1-5,7,13H2
InChIKeyVZAQAXMWYHBHHF-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.28
Rot. Bonds2

About 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol

2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol (PubChem CID 83985592) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol.

Molecular Properties

Compound Name2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol
PubChem CID83985592
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol
SMILESNC(CO)c1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C12H17NO3S/c13-9(7-14)11-6-8-10(17-11)2-1-3-12(8)15-4-5-16-12/h6,9,14H,1-5,7,13H2
InChIKeyVZAQAXMWYHBHHF-UHFFFAOYSA-N
XLogP1.28
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine
CID 83985617
2-Amino-2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 83985483
1-(4-Methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 83985484
1-(4-Methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine
CID 83985485
1-(4-Methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
CID 83985486
2-Amino-2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 83985539
1-(4-Ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 83985540
1-(4-Ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine
CID 83985541
1-(4-Ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
CID 83985542
2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid
CID 83985588
methyl 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetate
CID 83985590
2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetic acid
CID 83985591

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol?
The IUPAC name of 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol (CID 83985592) is 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol.
What is the SMILES notation for 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol?
The canonical SMILES for 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol is NC(CO)c1cc2c(s1)CCCC21OCCO1.
What is the InChIKey of 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol?
The InChIKey is VZAQAXMWYHBHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c13-9(7-14)11-6-8-10(17-11)2-1-3-12(8)15-4-5-16-12/h6,9,14H,1-5,7,13H2.
What are the key properties of 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol?
2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol has a molecular weight of 255.34 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanol is sourced from PubChem (CID 83985592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).