ethyl 3-(4-bromoanilino)thiolane-3-carboxylate

C13H16BrNO2S — CID 54890590

IUPACethyl 3-(4-bromoanilino)thiolane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(Br)cc2)CCSC1
InChIInChI=1S/C13H16BrNO2S/c1-2-17-12(16)13(7-8-18-9-13)15-11-5-3-10(14)4-6-11/h3-6,15H,2,7-9H2,1H3
InChIKeyACRPQNAOFMKUTO-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.30
Rot. Bonds4

About ethyl 3-(4-bromoanilino)thiolane-3-carboxylate

ethyl 3-(4-bromoanilino)thiolane-3-carboxylate (PubChem CID 54890590) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is ethyl 3-(4-bromoanilino)thiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromoanilino)thiolane-3-carboxylate
PubChem CID54890590
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Nameethyl 3-(4-bromoanilino)thiolane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(Br)cc2)CCSC1
InChIInChI=1S/C13H16BrNO2S/c1-2-17-12(16)13(7-8-18-9-13)15-11-5-3-10(14)4-6-11/h3-6,15H,2,7-9H2,1H3
InChIKeyACRPQNAOFMKUTO-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromoanilino)thiolane-3-carboxylate?
The IUPAC name of ethyl 3-(4-bromoanilino)thiolane-3-carboxylate (CID 54890590) is ethyl 3-(4-bromoanilino)thiolane-3-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromoanilino)thiolane-3-carboxylate?
The canonical SMILES for ethyl 3-(4-bromoanilino)thiolane-3-carboxylate is CCOC(=O)C1(Nc2ccc(Br)cc2)CCSC1.
What is the InChIKey of ethyl 3-(4-bromoanilino)thiolane-3-carboxylate?
The InChIKey is ACRPQNAOFMKUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-2-17-12(16)13(7-8-18-9-13)15-11-5-3-10(14)4-6-11/h3-6,15H,2,7-9H2,1H3.
What are the key properties of ethyl 3-(4-bromoanilino)thiolane-3-carboxylate?
ethyl 3-(4-bromoanilino)thiolane-3-carboxylate has a molecular weight of 330.25 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromoanilino)thiolane-3-carboxylate is sourced from PubChem (CID 54890590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).