(2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene

C14H18S2 — CID 138614459

IUPAC(2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene
SMILESC=CC(/C=C1\CC=C(C)S1)=C(/C)SC(=C)C
InChIInChI=1S/C14H18S2/c1-6-13(12(5)15-10(2)3)9-14-8-7-11(4)16-14/h6-7,9H,1-2,8H2,3-5H3/b13-12+,14-9+
InChIKeyVSGHGKMNYBYGNP-WIVVVKQNSA-N
MW250.43 g/mol
LogP5.64
Rot. Bonds4

About (2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene

(2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene (PubChem CID 138614459) has the molecular formula C14H18S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is (2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene.

Molecular Properties

Compound Name(2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene
PubChem CID138614459
Molecular FormulaC14H18S2
Molecular Weight250.43 g/mol
Exact Mass250.08
IUPAC Name(2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene
SMILESC=CC(/C=C1\CC=C(C)S1)=C(/C)SC(=C)C
InChIInChI=1S/C14H18S2/c1-6-13(12(5)15-10(2)3)9-14-8-7-11(4)16-14/h6-7,9H,1-2,8H2,3-5H3/b13-12+,14-9+
InChIKeyVSGHGKMNYBYGNP-WIVVVKQNSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene?
The IUPAC name of (2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene (CID 138614459) is (2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene.
What is the SMILES notation for (2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene?
The canonical SMILES for (2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene is C=CC(/C=C1\CC=C(C)S1)=C(/C)SC(=C)C.
What is the InChIKey of (2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene?
The InChIKey is VSGHGKMNYBYGNP-WIVVVKQNSA-N. The full InChI is InChI=1S/C14H18S2/c1-6-13(12(5)15-10(2)3)9-14-8-7-11(4)16-14/h6-7,9H,1-2,8H2,3-5H3/b13-12+,14-9+.
What are the key properties of (2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene?
(2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene has a molecular weight of 250.43 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-2-ethenyl-3-prop-1-en-2-ylsulfanylbut-2-enylidene]-5-methyl-3H-thiophene is sourced from PubChem (CID 138614459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).