3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone

C16H26N2O5S2 — CID 158976302

IUPAC3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone
SMILESCC(=O)c1cccs1.CN(O)CCC(=O)c1cccs1.CNO.CO
InChIInChI=1S/C8H11NO2S.C6H6OS.CH5NO.CH4O/c1-9(11)5-4-7(10)8-3-2-6-12-8;1-5(7)6-3-2-4-8-6;1-2-3;1-2/h2-3,6,11H,4-5H2,1H3;2-4H,1H3;2-3H,1H3;2H,1H3
InChIKeyJOLAIYPEGBZOKX-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.80
Rot. Bonds5

About 3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone

3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone (PubChem CID 158976302) has the molecular formula C16H26N2O5S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone.

Molecular Properties

Compound Name3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone
PubChem CID158976302
Molecular FormulaC16H26N2O5S2
Molecular Weight390.53 g/mol
Exact Mass390.13
IUPAC Name3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone
SMILESCC(=O)c1cccs1.CN(O)CCC(=O)c1cccs1.CNO.CO
InChIInChI=1S/C8H11NO2S.C6H6OS.CH5NO.CH4O/c1-9(11)5-4-7(10)8-3-2-6-12-8;1-5(7)6-3-2-4-8-6;1-2-3;1-2/h2-3,6,11H,4-5H2,1H3;2-4H,1H3;2-3H,1H3;2H,1H3
InChIKeyJOLAIYPEGBZOKX-UHFFFAOYSA-N
XLogP2.80
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-thiophen-2-ylpentane-1,4-dione
CID 2741853
N-methyl-3-[methyl-(2-oxo-2-thiophen-2-ylethyl)amino]propanamide
CID 106916547
3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one
CID 170859365
methyl-bis(3-oxo-3-thiophen-2-ylpropyl)azanium
CID 2064474
1-thiophen-2-ylpropan-1-one
CID 26179
N-ethyl-4-oxo-4-thiophen-2-yl-N-(thiophen-2-ylmethyl)butanamide
CID 78801765
N-butyl-N-methyl-5-oxo-5-thiophen-2-ylpentanamide
CID 110298043
N-methyl-4-oxo-N-phenyl-4-thiophen-2-ylbutanamide
CID 94102437
4-[methyl(thiophen-2-ylmethyl)amino]butan-2-one
CID 60648007
4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one
CID 60686397
4-[ethyl(propan-2-yl)amino]-1-thiophen-2-ylbutan-1-one
CID 43792913
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone?
The IUPAC name of 3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone (CID 158976302) is 3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone.
What is the SMILES notation for 3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone?
The canonical SMILES for 3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone is CC(=O)c1cccs1.CN(O)CCC(=O)c1cccs1.CNO.CO.
What is the InChIKey of 3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone?
The InChIKey is JOLAIYPEGBZOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S.C6H6OS.CH5NO.CH4O/c1-9(11)5-4-7(10)8-3-2-6-12-8;1-5(7)6-3-2-4-8-6;1-2-3;1-2/h2-3,6,11H,4-5H2,1H3;2-4H,1H3;2-3H,1H3;2H,1H3.
What are the key properties of 3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone?
3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone has a molecular weight of 390.53 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(methyl)amino]-1-thiophen-2-ylpropan-1-one;methanol;N-methylhydroxylamine;1-thiophen-2-ylethanone is sourced from PubChem (CID 158976302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).