5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione

C19H23NOS — CID 24882444

IUPAC5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione
SMILESC=C[C@@](C)(/C=C/c1ccc2oc(=S)[nH]c2c1)CCC=C(C)C
InChIInChI=1S/C19H23NOS/c1-5-19(4,11-6-7-14(2)3)12-10-15-8-9-17-16(13-15)20-18(22)21-17/h5,7-10,12-13H,1,6,11H2,2-4H3,(H,20,22)/b12-10+/t19-/m1/s1
InChIKeyLETZYEBTUXZPJB-FMAYLGMYSA-N
MW313.47 g/mol
LogP6.44
Rot. Bonds6

About 5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione

5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione (PubChem CID 24882444) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione
PubChem CID24882444
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione
SMILESC=C[C@@](C)(/C=C/c1ccc2oc(=S)[nH]c2c1)CCC=C(C)C
InChIInChI=1S/C19H23NOS/c1-5-19(4,11-6-7-14(2)3)12-10-15-8-9-17-16(13-15)20-18(22)21-17/h5,7-10,12-13H,1,6,11H2,2-4H3,(H,20,22)/b12-10+/t19-/m1/s1
InChIKeyLETZYEBTUXZPJB-FMAYLGMYSA-N
XLogP6.44
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.47
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione (CID 24882444) is 5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione is C=C[C@@](C)(/C=C/c1ccc2oc(=S)[nH]c2c1)CCC=C(C)C.
What is the InChIKey of 5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione?
The InChIKey is LETZYEBTUXZPJB-FMAYLGMYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-5-19(4,11-6-7-14(2)3)12-10-15-8-9-17-16(13-15)20-18(22)21-17/h5,7-10,12-13H,1,6,11H2,2-4H3,(H,20,22)/b12-10+/t19-/m1/s1.
What are the key properties of 5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione?
5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione has a molecular weight of 313.47 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 24882444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).