2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid

C10H8O2S — CID 67047913

IUPAC2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid
SMILESO=C(O)C1C2=C1C1C=CC=CC1S2
InChIInChI=1S/C10H8O2S/c11-10(12)8-7-5-3-1-2-4-6(5)13-9(7)8/h1-6,8H,(H,11,12)
InChIKeyQRQTVGLSOJWDRV-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.81
Rot. Bonds1

About 2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid

2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid (PubChem CID 67047913) has the molecular formula C10H8O2S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid.

Molecular Properties

Compound Name2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid
PubChem CID67047913
Molecular FormulaC10H8O2S
Molecular Weight192.24 g/mol
Exact Mass192.02
IUPAC Name2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid
SMILESO=C(O)C1C2=C1C1C=CC=CC1S2
InChIInChI=1S/C10H8O2S/c11-10(12)8-7-5-3-1-2-4-6(5)13-9(7)8/h1-6,8H,(H,11,12)
InChIKeyQRQTVGLSOJWDRV-UHFFFAOYSA-N
XLogP1.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid?
The IUPAC name of 2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid (CID 67047913) is 2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid.
What is the SMILES notation for 2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid?
The canonical SMILES for 2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid is O=C(O)C1C2=C1C1C=CC=CC1S2.
What is the InChIKey of 2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid?
The InChIKey is QRQTVGLSOJWDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S/c11-10(12)8-7-5-3-1-2-4-6(5)13-9(7)8/h1-6,8H,(H,11,12).
What are the key properties of 2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid?
2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid has a molecular weight of 192.24 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2a,6a-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid is sourced from PubChem (CID 67047913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).