3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene

C14H16S — CID 135215565

IUPAC3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene
SMILESC=C/C=C\c1c(C)sc(/C=C\C)c1C=C
InChIInChI=1S/C14H16S/c1-5-8-10-13-11(4)15-14(9-6-2)12(13)7-3/h5-10H,1,3H2,2,4H3/b9-6-,10-8-
InChIKeyXCGYJNVXJWPWSN-PTKGMRGESA-N
MW216.35 g/mol
LogP4.93
Rot. Bonds4

About 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene

3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene (PubChem CID 135215565) has the molecular formula C14H16S and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene
PubChem CID135215565
Molecular FormulaC14H16S
Molecular Weight216.35 g/mol
Exact Mass216.10
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene
SMILESC=C/C=C\c1c(C)sc(/C=C\C)c1C=C
InChIInChI=1S/C14H16S/c1-5-8-10-13-11(4)15-14(9-6-2)12(13)7-3/h5-10H,1,3H2,2,4H3/b9-6-,10-8-
InChIKeyXCGYJNVXJWPWSN-PTKGMRGESA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 54.93
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 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene (CID 135215565) is 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene is C=C/C=C\c1c(C)sc(/C=C\C)c1C=C.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene?
The InChIKey is XCGYJNVXJWPWSN-PTKGMRGESA-N. The full InChI is InChI=1S/C14H16S/c1-5-8-10-13-11(4)15-14(9-6-2)12(13)7-3/h5-10H,1,3H2,2,4H3/b9-6-,10-8-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene?
3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene has a molecular weight of 216.35 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene is sourced from PubChem (CID 135215565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).