(E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine

C9H12ClNS — CID 107361178

IUPAC(E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine
SMILESCNCC/C=C/c1sccc1Cl
InChIInChI=1S/C9H12ClNS/c1-11-6-3-2-4-9-8(10)5-7-12-9/h2,4-5,7,11H,3,6H2,1H3/b4-2+
InChIKeyOVMOGWKBOYXZKW-DUXPYHPUSA-N
MW201.72 g/mol
LogP3.02
Rot. Bonds4

About (E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine

(E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine (PubChem CID 107361178) has the molecular formula C9H12ClNS and a molecular weight of 201.72 g/mol. Its IUPAC name is (E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine
PubChem CID107361178
Molecular FormulaC9H12ClNS
Molecular Weight201.72 g/mol
Exact Mass201.04
IUPAC Name(E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine
SMILESCNCC/C=C/c1sccc1Cl
InChIInChI=1S/C9H12ClNS/c1-11-6-3-2-4-9-8(10)5-7-12-9/h2,4-5,7,11H,3,6H2,1H3/b4-2+
InChIKeyOVMOGWKBOYXZKW-DUXPYHPUSA-N
XLogP3.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.72
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine?
The IUPAC name of (E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine (CID 107361178) is (E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for (E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine?
The canonical SMILES for (E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine is CNCC/C=C/c1sccc1Cl.
What is the InChIKey of (E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine?
The InChIKey is OVMOGWKBOYXZKW-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H12ClNS/c1-11-6-3-2-4-9-8(10)5-7-12-9/h2,4-5,7,11H,3,6H2,1H3/b4-2+.
What are the key properties of (E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine?
(E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine has a molecular weight of 201.72 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chlorothiophen-2-yl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 107361178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).