(2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine

C13H16ClNS — CID 135294313

IUPAC(2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine
SMILESC=C1/C(=C\C)N1CCC(C)c1ccc(Cl)s1
InChIInChI=1S/C13H16ClNS/c1-4-11-10(3)15(11)8-7-9(2)12-5-6-13(14)16-12/h4-6,9H,3,7-8H2,1-2H3/b11-4+
InChIKeyGUOQMZMLEUHXPT-NYYWCZLTSA-N
MW253.80 g/mol
LogP4.63
Rot. Bonds4

About (2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine

(2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine (PubChem CID 135294313) has the molecular formula C13H16ClNS and a molecular weight of 253.80 g/mol. Its IUPAC name is (2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine.

Molecular Properties

Compound Name(2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine
PubChem CID135294313
Molecular FormulaC13H16ClNS
Molecular Weight253.80 g/mol
Exact Mass253.07
IUPAC Name(2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine
SMILESC=C1/C(=C\C)N1CCC(C)c1ccc(Cl)s1
InChIInChI=1S/C13H16ClNS/c1-4-11-10(3)15(11)8-7-9(2)12-5-6-13(14)16-12/h4-6,9H,3,7-8H2,1-2H3/b11-4+
InChIKeyGUOQMZMLEUHXPT-NYYWCZLTSA-N
XLogP4.63
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.80
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(5-chlorothiophen-2-yl)butan-1-ol
CID 82075571
3-(5-chlorothiophen-2-yl)butane-1-thiol
CID 83934850
3-(5-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine
CID 81018474
2-(1-bromoethyl)-5-chlorothiophene
CID 61096745
2-chloro-5-hex-4-yn-2-ylthiophene
CID 83934894
2-amino-5-(5-chlorothiophen-2-yl)hexan-3-ol
CID 83934933
1-(5-chlorothiophen-2-yl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43692517
1-(5-chlorothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103030434
1-(5-chlorothiophen-2-yl)-N-(2-fluoroethyl)ethanamine
CID 80696138
1-(5-chlorothiophen-2-yl)-2-methylpropan-1-ol
CID 61088930
2-chloro-5-(1-chloropropyl)thiophene
CID 61086027
2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile
CID 82076378

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine?
The IUPAC name of (2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine (CID 135294313) is (2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine.
What is the SMILES notation for (2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine?
The canonical SMILES for (2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine is C=C1/C(=C\C)N1CCC(C)c1ccc(Cl)s1.
What is the InChIKey of (2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine?
The InChIKey is GUOQMZMLEUHXPT-NYYWCZLTSA-N. The full InChI is InChI=1S/C13H16ClNS/c1-4-11-10(3)15(11)8-7-9(2)12-5-6-13(14)16-12/h4-6,9H,3,7-8H2,1-2H3/b11-4+.
What are the key properties of (2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine?
(2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine has a molecular weight of 253.80 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[3-(5-chlorothiophen-2-yl)butyl]-2-ethylidene-3-methylideneaziridine is sourced from PubChem (CID 135294313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).