ethyl 3-(2-bromoanilino)thiane-3-carboxylate

C14H18BrNO2S — CID 62873122

IUPACethyl 3-(2-bromoanilino)thiane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Br)CCCSC1
InChIInChI=1S/C14H18BrNO2S/c1-2-18-13(17)14(8-5-9-19-10-14)16-12-7-4-3-6-11(12)15/h3-4,6-7,16H,2,5,8-10H2,1H3
InChIKeyGAZHFENKMJIWPN-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.69
Rot. Bonds4

About ethyl 3-(2-bromoanilino)thiane-3-carboxylate

ethyl 3-(2-bromoanilino)thiane-3-carboxylate (PubChem CID 62873122) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is ethyl 3-(2-bromoanilino)thiane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-bromoanilino)thiane-3-carboxylate
PubChem CID62873122
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Nameethyl 3-(2-bromoanilino)thiane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Br)CCCSC1
InChIInChI=1S/C14H18BrNO2S/c1-2-18-13(17)14(8-5-9-19-10-14)16-12-7-4-3-6-11(12)15/h3-4,6-7,16H,2,5,8-10H2,1H3
InChIKeyGAZHFENKMJIWPN-UHFFFAOYSA-N
XLogP3.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
CID 62389465
ethyl 3-(3-bromoanilino)thiane-3-carboxylate
CID 62873291
ethyl 3-(2-methoxyanilino)thiolane-3-carboxylate
CID 54890456
ethyl 4-(2-bromoanilino)oxepane-4-carboxylate
CID 65079402
ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate
CID 103563478
ethyl 3-(4-bromoanilino)thiolane-3-carboxylate
CID 54890590
ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate
CID 64752668
ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate
CID 55067667
ethyl 3-(2-bromoanilino)-1-cyclopropylpyrrolidine-3-carboxylate
CID 62976964
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
1-(2-bromoanilino)cycloheptane-1-carboxamide
CID 54891882
4-(2-bromoanilino)-1-ethylazepane-4-carboxamide
CID 65076343

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromoanilino)thiane-3-carboxylate?
The IUPAC name of ethyl 3-(2-bromoanilino)thiane-3-carboxylate (CID 62873122) is ethyl 3-(2-bromoanilino)thiane-3-carboxylate.
What is the SMILES notation for ethyl 3-(2-bromoanilino)thiane-3-carboxylate?
The canonical SMILES for ethyl 3-(2-bromoanilino)thiane-3-carboxylate is CCOC(=O)C1(Nc2ccccc2Br)CCCSC1.
What is the InChIKey of ethyl 3-(2-bromoanilino)thiane-3-carboxylate?
The InChIKey is GAZHFENKMJIWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-2-18-13(17)14(8-5-9-19-10-14)16-12-7-4-3-6-11(12)15/h3-4,6-7,16H,2,5,8-10H2,1H3.
What are the key properties of ethyl 3-(2-bromoanilino)thiane-3-carboxylate?
ethyl 3-(2-bromoanilino)thiane-3-carboxylate has a molecular weight of 344.27 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromoanilino)thiane-3-carboxylate is sourced from PubChem (CID 62873122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).