1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone

C15H19NO3S — CID 116586568

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone
SMILESO=C(CC1CSCCN1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO3S/c17-13(9-12-10-20-7-4-16-12)11-2-3-14-15(8-11)19-6-1-5-18-14/h2-3,8,12,16H,1,4-7,9-10H2
InChIKeyDSWGJPICWURCPE-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.13
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone (PubChem CID 116586568) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone
PubChem CID116586568
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone
SMILESO=C(CC1CSCCN1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO3S/c17-13(9-12-10-20-7-4-16-12)11-2-3-14-15(8-11)19-6-1-5-18-14/h2-3,8,12,16H,1,4-7,9-10H2
InChIKeyDSWGJPICWURCPE-UHFFFAOYSA-N
XLogP2.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone
CID 79536264
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935808
1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone
CID 116586667
1-(3-cyclobutylphenyl)-2-thiomorpholin-3-ylethanone
CID 114607644
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-thiomorpholin-3-ylacetamide
CID 119937483
1-(3-propylphenyl)-2-thiomorpholin-3-ylethanone
CID 116586592
1-(3-fluoro-5-methylphenyl)-2-thiomorpholin-3-ylethanone
CID 116586513
1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone
CID 116586621
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-2-thiomorpholin-3-ylacetamide
CID 119938723
1-(furan-2-yl)-2-thiomorpholin-3-ylethanone
CID 116586671
2-cyclohexylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 65139680

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone (CID 116586568) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone is O=C(CC1CSCCN1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone?
The InChIKey is DSWGJPICWURCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-13(9-12-10-20-7-4-16-12)11-2-3-14-15(8-11)19-6-1-5-18-14/h2-3,8,12,16H,1,4-7,9-10H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone has a molecular weight of 293.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone is sourced from PubChem (CID 116586568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).