(E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine

C8H10BrNS — CID 102844441

IUPAC(E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine
SMILESCc1sc(/C=C/CN)cc1Br
InChIInChI=1S/C8H10BrNS/c1-6-8(9)5-7(11-6)3-2-4-10/h2-3,5H,4,10H2,1H3/b3-2+
InChIKeyJBBLNWWSEWOTNL-NSCUHMNNSA-N
MW232.15 g/mol
LogP2.79
Rot. Bonds2

About (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine

(E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine (PubChem CID 102844441) has the molecular formula C8H10BrNS and a molecular weight of 232.15 g/mol. Its IUPAC name is (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine
PubChem CID102844441
Molecular FormulaC8H10BrNS
Molecular Weight232.15 g/mol
Exact Mass230.97
IUPAC Name(E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine
SMILESCc1sc(/C=C/CN)cc1Br
InChIInChI=1S/C8H10BrNS/c1-6-8(9)5-7(11-6)3-2-4-10/h2-3,5H,4,10H2,1H3/b3-2+
InChIKeyJBBLNWWSEWOTNL-NSCUHMNNSA-N
XLogP2.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine (CID 102844441) is (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine is Cc1sc(/C=C/CN)cc1Br.
What is the InChIKey of (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine?
The InChIKey is JBBLNWWSEWOTNL-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10BrNS/c1-6-8(9)5-7(11-6)3-2-4-10/h2-3,5H,4,10H2,1H3/b3-2+.
What are the key properties of (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine?
(E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine has a molecular weight of 232.15 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 102844441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).