ethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate

C20H19ClO2S — CID 159977485

IUPACethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccccc1-c1ccc2c(c1Cl)C=CC2
InChIInChI=1S/C20H19ClO2S/c1-2-23-19(22)12-13-24-18-9-4-3-7-16(18)17-11-10-14-6-5-8-15(14)20(17)21/h3-5,7-11H,2,6,12-13H2,1H3
InChIKeyCNGQCBXTDCPFFG-UHFFFAOYSA-N
MW358.89 g/mol
LogP5.62
Rot. Bonds6

About ethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate

ethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate (PubChem CID 159977485) has the molecular formula C20H19ClO2S and a molecular weight of 358.89 g/mol. Its IUPAC name is ethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate
PubChem CID159977485
Molecular FormulaC20H19ClO2S
Molecular Weight358.89 g/mol
Exact Mass358.08
IUPAC Nameethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccccc1-c1ccc2c(c1Cl)C=CC2
InChIInChI=1S/C20H19ClO2S/c1-2-23-19(22)12-13-24-18-9-4-3-7-16(18)17-11-10-14-6-5-8-15(14)20(17)21/h3-5,7-11H,2,6,12-13H2,1H3
InChIKeyCNGQCBXTDCPFFG-UHFFFAOYSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.89
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate
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ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
ethyl 4-(2-ethylphenyl)sulfanylbutanoate
CID 86276482
ethyl 4-(2-fluorophenyl)sulfanylbutanoate
CID 78846357
ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
CID 43242907
ethyl 5-(2-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323392
ethyl (3R)-3-amino-3-(9H-fluoren-2-yl)propanoate
CID 171213682
ethyl 4-methyl-6-phenylheptanoate
CID 158915322
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 2381288
ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate
CID 10944846
ethyl 3-anthracen-2-ylsulfanylpropanoate
CID 11659590

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate (CID 159977485) is ethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate is CCOC(=O)CCSc1ccccc1-c1ccc2c(c1Cl)C=CC2.
What is the InChIKey of ethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate?
The InChIKey is CNGQCBXTDCPFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO2S/c1-2-23-19(22)12-13-24-18-9-4-3-7-16(18)17-11-10-14-6-5-8-15(14)20(17)21/h3-5,7-11H,2,6,12-13H2,1H3.
What are the key properties of ethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate?
ethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate has a molecular weight of 358.89 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 159977485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).