2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid

C12H12O2S — CID 83910462

IUPAC2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid
SMILESO=C(O)CC1c2ccccc2SC12CC2
InChIInChI=1S/C12H12O2S/c13-11(14)7-9-8-3-1-2-4-10(8)15-12(9)5-6-12/h1-4,9H,5-7H2,(H,13,14)
InChIKeyYHLIMRTUJBMGIH-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.88
Rot. Bonds2

About 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid

2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid (PubChem CID 83910462) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid.

Molecular Properties

Compound Name2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid
PubChem CID83910462
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid
SMILESO=C(O)CC1c2ccccc2SC12CC2
InChIInChI=1S/C12H12O2S/c13-11(14)7-9-8-3-1-2-4-10(8)15-12(9)5-6-12/h1-4,9H,5-7H2,(H,13,14)
InChIKeyYHLIMRTUJBMGIH-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylmethanamine
CID 83907444
2-spiro[3H-1-benzothiophene-2,1'-cyclobutane]-3-ylethanamine
CID 83910390
N-methylspiro[3H-1-benzothiophene-2,1'-cyclobutane]-3-amine
CID 112715904
2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid
CID 87914635
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid
CID 79612715
2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 79221425
2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid
CID 59790427
2-(2,2,4-trimethyl-1,3-dihydroinden-1-yl)acetic acid
CID 83910210
4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid
CID 79221635
2-(4-hydroxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 117200338
2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid
CID 79213652

Frequently Asked Questions

What is the IUPAC name of 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid?
The IUPAC name of 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid (CID 83910462) is 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid.
What is the SMILES notation for 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid?
The canonical SMILES for 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid is O=C(O)CC1c2ccccc2SC12CC2.
What is the InChIKey of 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid?
The InChIKey is YHLIMRTUJBMGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c13-11(14)7-9-8-3-1-2-4-10(8)15-12(9)5-6-12/h1-4,9H,5-7H2,(H,13,14).
What are the key properties of 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid?
2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid has a molecular weight of 220.29 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylacetic acid is sourced from PubChem (CID 83910462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).