1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol

C11H18N2O3S — CID 112623295

IUPAC1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCCC(C)N(C)c1sc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H18N2O3S/c1-5-7(2)12(4)11-9(13(15)16)6-10(17-11)8(3)14/h6-8,14H,5H2,1-4H3
InChIKeySQWRVDZSOSRSGJ-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.94
Rot. Bonds5

About 1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol

1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 112623295) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID112623295
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCCC(C)N(C)c1sc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H18N2O3S/c1-5-7(2)12(4)11-9(13(15)16)6-10(17-11)8(3)14/h6-8,14H,5H2,1-4H3
InChIKeySQWRVDZSOSRSGJ-UHFFFAOYSA-N
XLogP2.94
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355860
(1R)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941532
(1S)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355868
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
(1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941749
1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623324
1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623322
(1S)-1-[5-[methyl(prop-2-enyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942077
(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942057
(1S)-1-[5-(N-ethyl-4-methylanilino)-4-nitrothiophen-2-yl]ethanol
CID 103941830
1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol
CID 103942021
(1R)-1-[5-[ethyl(prop-2-ynyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942074

Frequently Asked Questions

What is the IUPAC name of 1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol (CID 112623295) is 1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol is CCC(C)N(C)c1sc(C(C)O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is SQWRVDZSOSRSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-5-7(2)12(4)11-9(13(15)16)6-10(17-11)8(3)14/h6-8,14H,5H2,1-4H3.
What are the key properties of 1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol?
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 258.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 112623295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).