3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine

C15H17FS — CID 170063910

IUPAC3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine
SMILESC/C=C\C=C(\F)C1=CCC2=C(CCC=C2)SC1
InChIInChI=1S/C15H17FS/c1-2-3-7-14(16)13-10-9-12-6-4-5-8-15(12)17-11-13/h2-4,6-7,10H,5,8-9,11H2,1H3/b3-2-,14-7+
InChIKeyXAKFKZXCIUFGRS-HQHDCNBVSA-N
MW248.37 g/mol
LogP5.08
Rot. Bonds2

About 3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine

3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine (PubChem CID 170063910) has the molecular formula C15H17FS and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine.

Molecular Properties

Compound Name3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine
PubChem CID170063910
Molecular FormulaC15H17FS
Molecular Weight248.37 g/mol
Exact Mass248.10
IUPAC Name3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine
SMILESC/C=C\C=C(\F)C1=CCC2=C(CCC=C2)SC1
InChIInChI=1S/C15H17FS/c1-2-3-7-14(16)13-10-9-12-6-4-5-8-15(12)17-11-13/h2-4,6-7,10H,5,8-9,11H2,1H3/b3-2-,14-7+
InChIKeyXAKFKZXCIUFGRS-HQHDCNBVSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine?
The IUPAC name of 3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine (CID 170063910) is 3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine.
What is the SMILES notation for 3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine?
The canonical SMILES for 3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine is C/C=C\C=C(\F)C1=CCC2=C(CCC=C2)SC1.
What is the InChIKey of 3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine?
The InChIKey is XAKFKZXCIUFGRS-HQHDCNBVSA-N. The full InChI is InChI=1S/C15H17FS/c1-2-3-7-14(16)13-10-9-12-6-4-5-8-15(12)17-11-13/h2-4,6-7,10H,5,8-9,11H2,1H3/b3-2-,14-7+.
What are the key properties of 3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine?
3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine has a molecular weight of 248.37 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine is sourced from PubChem (CID 170063910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).