spiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid

C13H16O2S — CID 114818755

IUPACspiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCC1(CCCC1)C2
InChIInChI=1S/C13H16O2S/c14-12(15)11-7-9-8-13(4-1-2-5-13)6-3-10(9)16-11/h7H,1-6,8H2,(H,14,15)
InChIKeyZVCCUYUJGVSLMG-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.50
Rot. Bonds1

About spiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid

spiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid (PubChem CID 114818755) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is spiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid.

Molecular Properties

Compound Namespiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid
PubChem CID114818755
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Namespiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCC1(CCCC1)C2
InChIInChI=1S/C13H16O2S/c14-12(15)11-7-9-8-13(4-1-2-5-13)6-3-10(9)16-11/h7H,1-6,8H2,(H,14,15)
InChIKeyZVCCUYUJGVSLMG-UHFFFAOYSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-carboxylic acid
CID 82397438
5-(1-carboxyethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369206
5,7-dihydro-4H-thieno[2,3-c]pyran-2-carboxylic acid
CID 82406699
5-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;hydrochloride
CID 122236295
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
methyl 5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylate
CID 134341773
7-methyl-5,6-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylic acid
CID 53213896
5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid
CID 6424814
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706890
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 43120173

Frequently Asked Questions

What is the IUPAC name of spiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid?
The IUPAC name of spiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid (CID 114818755) is spiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid.
What is the SMILES notation for spiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid?
The canonical SMILES for spiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid is O=C(O)c1cc2c(s1)CCC1(CCCC1)C2.
What is the InChIKey of spiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid?
The InChIKey is ZVCCUYUJGVSLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c14-12(15)11-7-9-8-13(4-1-2-5-13)6-3-10(9)16-11/h7H,1-6,8H2,(H,14,15).
What are the key properties of spiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid?
spiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid has a molecular weight of 236.34 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[6,7-dihydro-4H-1-benzothiophene-5,1'-cyclopentane]-2-carboxylic acid is sourced from PubChem (CID 114818755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).