1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate

C22H20O4S2 — CID 157220338

IUPAC1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate
SMILESCCOC(=O)C1C2Sc3ccccc3C21.O=C(O)C1C2Sc3ccccc3C21
InChIInChI=1S/C12H12O2S.C10H8O2S/c1-2-14-12(13)10-9-7-5-3-4-6-8(7)15-11(9)10;11-10(12)8-7-5-3-1-2-4-6(5)13-9(7)8/h3-6,9-11H,2H2,1H3;1-4,7-9H,(H,11,12)
InChIKeyASXIGUNTLQICFC-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.40
Rot. Bonds3

About 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate

1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate (PubChem CID 157220338) has the molecular formula C22H20O4S2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate.

Molecular Properties

Compound Name1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate
PubChem CID157220338
Molecular FormulaC22H20O4S2
Molecular Weight412.53 g/mol
Exact Mass412.08
IUPAC Name1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate
SMILESCCOC(=O)C1C2Sc3ccccc3C21.O=C(O)C1C2Sc3ccccc3C21
InChIInChI=1S/C12H12O2S.C10H8O2S/c1-2-14-12(13)10-9-7-5-3-4-6-8(7)15-11(9)10;11-10(12)8-7-5-3-1-2-4-6(5)13-9(7)8/h3-6,9-11H,2H2,1H3;1-4,7-9H,(H,11,12)
InChIKeyASXIGUNTLQICFC-UHFFFAOYSA-N
XLogP4.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide
CID 159432718
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
CID 69204005
ethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
CID 58646728
16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 2828002
ethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 10335917
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
ethyl 3,4-bis(phenylimino)thietane-2-carboxylate
CID 101013302

Frequently Asked Questions

What is the IUPAC name of 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate?
The IUPAC name of 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate (CID 157220338) is 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate.
What is the SMILES notation for 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate?
The canonical SMILES for 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate is CCOC(=O)C1C2Sc3ccccc3C21.O=C(O)C1C2Sc3ccccc3C21.
What is the InChIKey of 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate?
The InChIKey is ASXIGUNTLQICFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S.C10H8O2S/c1-2-14-12(13)10-9-7-5-3-4-6-8(7)15-11(9)10;11-10(12)8-7-5-3-1-2-4-6(5)13-9(7)8/h3-6,9-11H,2H2,1H3;1-4,7-9H,(H,11,12).
What are the key properties of 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate?
1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate is sourced from PubChem (CID 157220338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).