3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene

C11H14S — CID 146169012

IUPAC3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene
SMILESC=CC[C@H](C)/C=C/c1ccsc1
InChIInChI=1S/C11H14S/c1-3-4-10(2)5-6-11-7-8-12-9-11/h3,5-10H,1,4H2,2H3/b6-5+/t10-/m0/s1
InChIKeyPMLZJMWTUZZQCW-PORFMDCZSA-N
MW178.30 g/mol
LogP3.97
Rot. Bonds4

About 3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene

3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene (PubChem CID 146169012) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene.

Molecular Properties

Compound Name3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene
PubChem CID146169012
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene
SMILESC=CC[C@H](C)/C=C/c1ccsc1
InChIInChI=1S/C11H14S/c1-3-4-10(2)5-6-11-7-8-12-9-11/h3,5-10H,1,4H2,2H3/b6-5+/t10-/m0/s1
InChIKeyPMLZJMWTUZZQCW-PORFMDCZSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene?
The IUPAC name of 3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene (CID 146169012) is 3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene.
What is the SMILES notation for 3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene?
The canonical SMILES for 3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene is C=CC[C@H](C)/C=C/c1ccsc1.
What is the InChIKey of 3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene?
The InChIKey is PMLZJMWTUZZQCW-PORFMDCZSA-N. The full InChI is InChI=1S/C11H14S/c1-3-4-10(2)5-6-11-7-8-12-9-11/h3,5-10H,1,4H2,2H3/b6-5+/t10-/m0/s1.
What are the key properties of 3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene?
3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene has a molecular weight of 178.30 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3S)-3-methylhexa-1,5-dienyl]thiophene is sourced from PubChem (CID 146169012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).