ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate

C17H15ClO2S — CID 13065100

IUPACethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate
SMILESCCOC(=O)C(C)c1ccc2c(c1)sc1ccc(Cl)cc12
InChIInChI=1S/C17H15ClO2S/c1-3-20-17(19)10(2)11-4-6-13-14-9-12(18)5-7-15(14)21-16(13)8-11/h4-10H,3H2,1-2H3
InChIKeyWSXWYZFWKHSGHJ-UHFFFAOYSA-N
MW318.83 g/mol
LogP5.37
Rot. Bonds3

About ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate

ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate (PubChem CID 13065100) has the molecular formula C17H15ClO2S and a molecular weight of 318.83 g/mol. Its IUPAC name is ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate
PubChem CID13065100
Molecular FormulaC17H15ClO2S
Molecular Weight318.83 g/mol
Exact Mass318.05
IUPAC Nameethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate
SMILESCCOC(=O)C(C)c1ccc2c(c1)sc1ccc(Cl)cc12
InChIInChI=1S/C17H15ClO2S/c1-3-20-17(19)10(2)11-4-6-13-14-9-12(18)5-7-15(14)21-16(13)8-11/h4-10H,3H2,1-2H3
InChIKeyWSXWYZFWKHSGHJ-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.83
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate?
The IUPAC name of ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate (CID 13065100) is ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate.
What is the SMILES notation for ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate?
The canonical SMILES for ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate is CCOC(=O)C(C)c1ccc2c(c1)sc1ccc(Cl)cc12.
What is the InChIKey of ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate?
The InChIKey is WSXWYZFWKHSGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO2S/c1-3-20-17(19)10(2)11-4-6-13-14-9-12(18)5-7-15(14)21-16(13)8-11/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate?
ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate has a molecular weight of 318.83 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate is sourced from PubChem (CID 13065100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).