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

C15H16O3S — CID 65149672

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol
SMILESOC(Cc1ccsc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H16O3S/c16-13(8-11-4-7-19-10-11)12-2-3-14-15(9-12)18-6-1-5-17-14/h2-4,7,9-10,13,16H,1,5-6,8H2
InChIKeyYYDLEDWLGFCJGA-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.19
Rot. Bonds3

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol (PubChem CID 65149672) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol
PubChem CID65149672
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol
SMILESOC(Cc1ccsc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H16O3S/c16-13(8-11-4-7-19-10-11)12-2-3-14-15(9-12)18-6-1-5-17-14/h2-4,7,9-10,13,16H,1,5-6,8H2
InChIKeyYYDLEDWLGFCJGA-UHFFFAOYSA-N
XLogP3.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 65151161
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylphenyl)ethanol
CID 62792009
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 43482049
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
CID 82082719
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)ethanol
CID 62537163
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine
CID 61473171
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)ethanol
CID 61088048
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100
(2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol
CID 124872908

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol (CID 65149672) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol is OC(Cc1ccsc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol?
The InChIKey is YYDLEDWLGFCJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c16-13(8-11-4-7-19-10-11)12-2-3-14-15(9-12)18-6-1-5-17-14/h2-4,7,9-10,13,16H,1,5-6,8H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol has a molecular weight of 276.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol is sourced from PubChem (CID 65149672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).