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

C14H18BrNO2S — CID 62873291

IUPACethyl 3-(3-bromoanilino)thiane-3-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(Br)c2)CCCSC1
InChIInChI=1S/C14H18BrNO2S/c1-2-18-13(17)14(7-4-8-19-10-14)16-12-6-3-5-11(15)9-12/h3,5-6,9,16H,2,4,7-8,10H2,1H3
InChIKeyLZUIHZPOGDZIQW-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.69
Rot. Bonds4

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

ethyl 3-(3-bromoanilino)thiane-3-carboxylate (PubChem CID 62873291) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is ethyl 3-(3-bromoanilino)thiane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-bromoanilino)thiane-3-carboxylate
PubChem CID62873291
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Nameethyl 3-(3-bromoanilino)thiane-3-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(Br)c2)CCCSC1
InChIInChI=1S/C14H18BrNO2S/c1-2-18-13(17)14(7-4-8-19-10-14)16-12-6-3-5-11(15)9-12/h3,5-6,9,16H,2,4,7-8,10H2,1H3
InChIKeyLZUIHZPOGDZIQW-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 3-(2-bromoanilino)thiane-3-carboxylate
CID 62873122
ethyl 3-(4-bromoanilino)thiolane-3-carboxylate
CID 54890590
ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate
CID 54890596
ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate
CID 64747242
ethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate
CID 79833885
1-(3-bromoanilino)cyclobutane-1-carboxamide
CID 61006550
4-(3-bromoanilino)-1-ethylpiperidine-4-carboxylic acid
CID 54890731
methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate
CID 60993146
ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
CID 62389465
ethyl 1-(4-methylanilino)cyclopentane-1-carboxylate
CID 54889893
ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate
CID 60993314
ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65084951

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromoanilino)thiane-3-carboxylate?
The IUPAC name of ethyl 3-(3-bromoanilino)thiane-3-carboxylate (CID 62873291) is ethyl 3-(3-bromoanilino)thiane-3-carboxylate.
What is the SMILES notation for ethyl 3-(3-bromoanilino)thiane-3-carboxylate?
The canonical SMILES for ethyl 3-(3-bromoanilino)thiane-3-carboxylate is CCOC(=O)C1(Nc2cccc(Br)c2)CCCSC1.
What is the InChIKey of ethyl 3-(3-bromoanilino)thiane-3-carboxylate?
The InChIKey is LZUIHZPOGDZIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-2-18-13(17)14(7-4-8-19-10-14)16-12-6-3-5-11(15)9-12/h3,5-6,9,16H,2,4,7-8,10H2,1H3.
What are the key properties of ethyl 3-(3-bromoanilino)thiane-3-carboxylate?
ethyl 3-(3-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-(3-bromoanilino)thiane-3-carboxylate is sourced from PubChem (CID 62873291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).