5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol

C13H16O2S — CID 165353897

IUPAC5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol
SMILESC=CC1(O)CCCSc2cc(OC)ccc21
InChIInChI=1S/C13H16O2S/c1-3-13(14)7-4-8-16-12-9-10(15-2)5-6-11(12)13/h3,5-6,9,14H,1,4,7-8H2,2H3
InChIKeyIGCZVZCMVRCEFN-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.95
Rot. Bonds2

About 5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol

5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol (PubChem CID 165353897) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol.

Molecular Properties

Compound Name5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol
PubChem CID165353897
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol
SMILESC=CC1(O)CCCSc2cc(OC)ccc21
InChIInChI=1S/C13H16O2S/c1-3-13(14)7-4-8-16-12-9-10(15-2)5-6-11(12)13/h3,5-6,9,14H,1,4,7-8H2,2H3
InChIKeyIGCZVZCMVRCEFN-UHFFFAOYSA-N
XLogP2.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol?
The IUPAC name of 5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol (CID 165353897) is 5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol.
What is the SMILES notation for 5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol?
The canonical SMILES for 5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol is C=CC1(O)CCCSc2cc(OC)ccc21.
What is the InChIKey of 5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol?
The InChIKey is IGCZVZCMVRCEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-3-13(14)7-4-8-16-12-9-10(15-2)5-6-11(12)13/h3,5-6,9,14H,1,4,7-8H2,2H3.
What are the key properties of 5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol?
5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol has a molecular weight of 236.34 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-8-methoxy-3,4-dihydro-2H-1-benzothiepin-5-ol is sourced from PubChem (CID 165353897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).