5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine

C11H12BrCl2NS2 — CID 161348377

IUPAC5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine
SMILESCCc1sc(Br)cc1Cl.NCc1sccc1Cl
InChIInChI=1S/C6H6BrClS.C5H6ClNS/c1-2-5-4(8)3-6(7)9-5;6-4-1-2-8-5(4)3-7/h3H,2H2,1H3;1-2H,3,7H2
InChIKeyVNPKWLNBEMNAON-UHFFFAOYSA-N
MW373.17 g/mol
LogP5.59
Rot. Bonds2

About 5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine

5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine (PubChem CID 161348377) has the molecular formula C11H12BrCl2NS2 and a molecular weight of 373.17 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine.

Molecular Properties

Compound Name5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine
PubChem CID161348377
Molecular FormulaC11H12BrCl2NS2
Molecular Weight373.17 g/mol
Exact Mass370.90
IUPAC Name5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine
SMILESCCc1sc(Br)cc1Cl.NCc1sccc1Cl
InChIInChI=1S/C6H6BrClS.C5H6ClNS/c1-2-5-4(8)3-6(7)9-5;6-4-1-2-8-5(4)3-7/h3H,2H2,1H3;1-2H,3,7H2
InChIKeyVNPKWLNBEMNAON-UHFFFAOYSA-N
XLogP5.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.17
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine?
The IUPAC name of 5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine (CID 161348377) is 5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine.
What is the SMILES notation for 5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine?
The canonical SMILES for 5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine is CCc1sc(Br)cc1Cl.NCc1sccc1Cl.
What is the InChIKey of 5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine?
The InChIKey is VNPKWLNBEMNAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrClS.C5H6ClNS/c1-2-5-4(8)3-6(7)9-5;6-4-1-2-8-5(4)3-7/h3H,2H2,1H3;1-2H,3,7H2.
What are the key properties of 5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine?
5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine has a molecular weight of 373.17 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-ethylthiophene;(3-chlorothiophen-2-yl)methanamine is sourced from PubChem (CID 161348377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).