ethyl 2-(7-chlorothianthren-2-yl)propanoate

C17H15ClO2S2 — CID 54242124

IUPACethyl 2-(7-chlorothianthren-2-yl)propanoate
SMILESCCOC(=O)C(C)c1ccc2c(c1)Sc1ccc(Cl)cc1S2
InChIInChI=1S/C17H15ClO2S2/c1-3-20-17(19)10(2)11-4-6-13-15(8-11)21-14-7-5-12(18)9-16(14)22-13/h4-10H,3H2,1-2H3
InChIKeyQQSRXFNIRIMHAF-UHFFFAOYSA-N
MW350.89 g/mol
LogP5.62
Rot. Bonds3

About ethyl 2-(7-chlorothianthren-2-yl)propanoate

ethyl 2-(7-chlorothianthren-2-yl)propanoate (PubChem CID 54242124) has the molecular formula C17H15ClO2S2 and a molecular weight of 350.89 g/mol. Its IUPAC name is ethyl 2-(7-chlorothianthren-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(7-chlorothianthren-2-yl)propanoate
PubChem CID54242124
Molecular FormulaC17H15ClO2S2
Molecular Weight350.89 g/mol
Exact Mass350.02
IUPAC Nameethyl 2-(7-chlorothianthren-2-yl)propanoate
SMILESCCOC(=O)C(C)c1ccc2c(c1)Sc1ccc(Cl)cc1S2
InChIInChI=1S/C17H15ClO2S2/c1-3-20-17(19)10(2)11-4-6-13-15(8-11)21-14-7-5-12(18)9-16(14)22-13/h4-10H,3H2,1-2H3
InChIKeyQQSRXFNIRIMHAF-UHFFFAOYSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.89
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(8-chlorothianthren-2-yl)propanoate
CID 54439856
ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate
CID 13065100
ethyl 2-(4-bromo-3-chlorophenyl)propanoate
CID 105426704
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
ethyl 2-(3-bromo-5-chlorophenyl)propanoate
CID 57458807
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl 2-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 164900857

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-chlorothianthren-2-yl)propanoate?
The IUPAC name of ethyl 2-(7-chlorothianthren-2-yl)propanoate (CID 54242124) is ethyl 2-(7-chlorothianthren-2-yl)propanoate.
What is the SMILES notation for ethyl 2-(7-chlorothianthren-2-yl)propanoate?
The canonical SMILES for ethyl 2-(7-chlorothianthren-2-yl)propanoate is CCOC(=O)C(C)c1ccc2c(c1)Sc1ccc(Cl)cc1S2.
What is the InChIKey of ethyl 2-(7-chlorothianthren-2-yl)propanoate?
The InChIKey is QQSRXFNIRIMHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO2S2/c1-3-20-17(19)10(2)11-4-6-13-15(8-11)21-14-7-5-12(18)9-16(14)22-13/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2-(7-chlorothianthren-2-yl)propanoate?
ethyl 2-(7-chlorothianthren-2-yl)propanoate has a molecular weight of 350.89 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-chlorothianthren-2-yl)propanoate is sourced from PubChem (CID 54242124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).