5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene

C12H16S — CID 134425099

IUPAC5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene
SMILESC=C/C=C(/C)C1=C(C=C)SCC1C
InChIInChI=1S/C12H16S/c1-5-7-9(3)12-10(4)8-13-11(12)6-2/h5-7,10H,1-2,8H2,3-4H3/b9-7-
InChIKeyITCQEPOCBPJRQE-CLFYSBASSA-N
MW192.33 g/mol
LogP3.94
Rot. Bonds3

About 5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene

5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene (PubChem CID 134425099) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene.

Molecular Properties

Compound Name5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene
PubChem CID134425099
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene
SMILESC=C/C=C(/C)C1=C(C=C)SCC1C
InChIInChI=1S/C12H16S/c1-5-7-9(3)12-10(4)8-13-11(12)6-2/h5-7,10H,1-2,8H2,3-4H3/b9-7-
InChIKeyITCQEPOCBPJRQE-CLFYSBASSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene?
The IUPAC name of 5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene (CID 134425099) is 5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene.
What is the SMILES notation for 5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene?
The canonical SMILES for 5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene is C=C/C=C(/C)C1=C(C=C)SCC1C.
What is the InChIKey of 5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene?
The InChIKey is ITCQEPOCBPJRQE-CLFYSBASSA-N. The full InChI is InChI=1S/C12H16S/c1-5-7-9(3)12-10(4)8-13-11(12)6-2/h5-7,10H,1-2,8H2,3-4H3/b9-7-.
What are the key properties of 5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene?
5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene has a molecular weight of 192.33 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-3-methyl-4-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydrothiophene is sourced from PubChem (CID 134425099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).