3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone

C14H12O3S — CID 656298

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)c1cccs1
InChIInChI=1S/C14H12O3S/c15-14(13-3-1-8-18-13)10-4-5-11-12(9-10)17-7-2-6-16-11/h1,3-5,8-9H,2,6-7H2
InChIKeyKZNKHHRUWQFEAY-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.14
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone (PubChem CID 656298) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone
PubChem CID656298
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)c1cccs1
InChIInChI=1S/C14H12O3S/c15-14(13-3-1-8-18-13)10-4-5-11-12(9-10)17-7-2-6-16-11/h1,3-5,8-9H,2,6-7H2
InChIKeyKZNKHHRUWQFEAY-UHFFFAOYSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone (CID 656298) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone is O=C(c1ccc2c(c1)OCCCO2)c1cccs1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone?
The InChIKey is KZNKHHRUWQFEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c15-14(13-3-1-8-18-13)10-4-5-11-12(9-10)17-7-2-6-16-11/h1,3-5,8-9H,2,6-7H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone has a molecular weight of 260.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiophen-2-yl)methanone is sourced from PubChem (CID 656298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).