2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine

C17H18OS — CID 138488695

IUPAC2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine
SMILESC=C/C(=C\C)C1C=CC=C2C3=C(CCC=C3)SC2O1
InChIInChI=1S/C17H18OS/c1-3-12(4-2)15-10-7-9-14-13-8-5-6-11-16(13)19-17(14)18-15/h3-5,7-10,15,17H,1,6,11H2,2H3/b12-4+
InChIKeyPSZBHFIRWZONNX-UUILKARUSA-N
MW270.40 g/mol
LogP4.68
Rot. Bonds2

About 2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine

2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine (PubChem CID 138488695) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine.

Molecular Properties

Compound Name2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine
PubChem CID138488695
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine
SMILESC=C/C(=C\C)C1C=CC=C2C3=C(CCC=C3)SC2O1
InChIInChI=1S/C17H18OS/c1-3-12(4-2)15-10-7-9-14-13-8-5-6-11-16(13)19-17(14)18-15/h3-5,7-10,15,17H,1,6,11H2,2H3/b12-4+
InChIKeyPSZBHFIRWZONNX-UUILKARUSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine?
The IUPAC name of 2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine (CID 138488695) is 2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine.
What is the SMILES notation for 2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine?
The canonical SMILES for 2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine is C=C/C(=C\C)C1C=CC=C2C3=C(CCC=C3)SC2O1.
What is the InChIKey of 2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine?
The InChIKey is PSZBHFIRWZONNX-UUILKARUSA-N. The full InChI is InChI=1S/C17H18OS/c1-3-12(4-2)15-10-7-9-14-13-8-5-6-11-16(13)19-17(14)18-15/h3-5,7-10,15,17H,1,6,11H2,2H3/b12-4+.
What are the key properties of 2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine?
2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine has a molecular weight of 270.40 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine is sourced from PubChem (CID 138488695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).