2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol

C9H14N2O4S — CID 79811416

IUPAC2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
SMILESCC(CO)(CO)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H14N2O4S/c1-9(5-12,6-13)10-3-7-2-8(11(14)15)16-4-7/h2,4,10,12-13H,3,5-6H2,1H3
InChIKeyJZXPJWRKUGQTIH-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.49
Rot. Bonds6

About 2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol

2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol (PubChem CID 79811416) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
PubChem CID79811416
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
SMILESCC(CO)(CO)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H14N2O4S/c1-9(5-12,6-13)10-3-7-2-8(11(14)15)16-4-7/h2,4,10,12-13H,3,5-6H2,1H3
InChIKeyJZXPJWRKUGQTIH-UHFFFAOYSA-N
XLogP0.49
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
CID 67290600
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 112689884
2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
CID 111468398
2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
CID 111467648
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
methyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate
CID 95307568
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine
CID 78963644
2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107643811
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811666

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol?
The IUPAC name of 2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol (CID 79811416) is 2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol is CC(CO)(CO)NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol?
The InChIKey is JZXPJWRKUGQTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-9(5-12,6-13)10-3-7-2-8(11(14)15)16-4-7/h2,4,10,12-13H,3,5-6H2,1H3.
What are the key properties of 2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol?
2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol has a molecular weight of 246.29 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 79811416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).