phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone

C20H21NO3S — CID 174985373

IUPACphenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone
SMILESO=C(c1ccccc1)c1cc2c(cc1CCN1CCSCC1)OCO2
InChIInChI=1S/C20H21NO3S/c22-20(15-4-2-1-3-5-15)17-13-19-18(23-14-24-19)12-16(17)6-7-21-8-10-25-11-9-21/h1-5,12-13H,6-11,14H2
InChIKeyCXLZEAKGYIADBC-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.24
Rot. Bonds5

About phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone

phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone (PubChem CID 174985373) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone.

Molecular Properties

Compound Namephenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone
PubChem CID174985373
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Namephenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone
SMILESO=C(c1ccccc1)c1cc2c(cc1CCN1CCSCC1)OCO2
InChIInChI=1S/C20H21NO3S/c22-20(15-4-2-1-3-5-15)17-13-19-18(23-14-24-19)12-16(17)6-7-21-8-10-25-11-9-21/h1-5,12-13H,6-11,14H2
InChIKeyCXLZEAKGYIADBC-UHFFFAOYSA-N
XLogP3.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone?
The IUPAC name of phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone (CID 174985373) is phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone.
What is the SMILES notation for phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone?
The canonical SMILES for phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone is O=C(c1ccccc1)c1cc2c(cc1CCN1CCSCC1)OCO2.
What is the InChIKey of phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone?
The InChIKey is CXLZEAKGYIADBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c22-20(15-4-2-1-3-5-15)17-13-19-18(23-14-24-19)12-16(17)6-7-21-8-10-25-11-9-21/h1-5,12-13H,6-11,14H2.
What are the key properties of phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone?
phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone has a molecular weight of 355.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone is sourced from PubChem (CID 174985373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).