1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid

C12H9FO2S — CID 171510347

IUPAC1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C12H9FO2S/c13-7-1-2-8-9(6-16-10(8)5-7)12(3-4-12)11(14)15/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyBCUGTRRRJOFSHK-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.16
Rot. Bonds2

About 1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid

1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid (PubChem CID 171510347) has the molecular formula C12H9FO2S and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid
PubChem CID171510347
Molecular FormulaC12H9FO2S
Molecular Weight236.27 g/mol
Exact Mass236.03
IUPAC Name1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C12H9FO2S/c13-7-1-2-8-9(6-16-10(8)5-7)12(3-4-12)11(14)15/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyBCUGTRRRJOFSHK-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid (CID 171510347) is 1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid is O=C(O)C1(c2csc3cc(F)ccc23)CC1.
What is the InChIKey of 1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid?
The InChIKey is BCUGTRRRJOFSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO2S/c13-7-1-2-8-9(6-16-10(8)5-7)12(3-4-12)11(14)15/h1-2,5-6H,3-4H2,(H,14,15).
What are the key properties of 1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid?
1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1-benzothiophen-3-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 171510347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).