1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone

C15H21NO3S — CID 117476144

IUPAC1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1cccc(OC)c1OC1CCCSC1
InChIInChI=1S/C15H21NO3S/c1-16-9-13(17)12-6-3-7-14(18-2)15(12)19-11-5-4-8-20-10-11/h3,6-7,11,16H,4-5,8-10H2,1-2H3
InChIKeyNUEMHNRZSLQOAI-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.37
Rot. Bonds6

About 1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone

1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone (PubChem CID 117476144) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone
PubChem CID117476144
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1cccc(OC)c1OC1CCCSC1
InChIInChI=1S/C15H21NO3S/c1-16-9-13(17)12-6-3-7-14(18-2)15(12)19-11-5-4-8-20-10-11/h3,6-7,11,16H,4-5,8-10H2,1-2H3
InChIKeyNUEMHNRZSLQOAI-UHFFFAOYSA-N
XLogP2.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-methoxy-2-(oxetan-3-yloxy)phenyl]-2-(methylamino)ethanone
CID 115005075
2-(methylamino)-1-[3-(thian-3-yloxy)phenyl]ethanone
CID 117418026
methyl 2-cyclopentyloxy-3-methoxybenzoate
CID 117054108
3-methoxy-2-(thian-3-yloxy)benzonitrile
CID 117376744
2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
CID 117424669
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one
CID 117420326
3-amino-1-(2-cyclopropyloxy-3-methoxyphenyl)propan-1-one
CID 117342156
3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117453883
4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid
CID 117495420
3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117478973
O-[[2-methoxy-3-(thian-3-yloxy)phenyl]methyl]hydroxylamine
CID 117426921
2-amino-1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]ethanol
CID 117426819

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone?
The IUPAC name of 1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone (CID 117476144) is 1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone is CNCC(=O)c1cccc(OC)c1OC1CCCSC1.
What is the InChIKey of 1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone?
The InChIKey is NUEMHNRZSLQOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-16-9-13(17)12-6-3-7-14(18-2)15(12)19-11-5-4-8-20-10-11/h3,6-7,11,16H,4-5,8-10H2,1-2H3.
What are the key properties of 1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone?
1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone has a molecular weight of 295.40 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone is sourced from PubChem (CID 117476144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).