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

C12H20N2O3S — CID 113355860

IUPAC(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCCC(C)N(CC)c1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H20N2O3S/c1-5-8(3)13(6-2)12-10(14(16)17)7-11(18-12)9(4)15/h7-9,15H,5-6H2,1-4H3/t8?,9-/m0/s1
InChIKeyJHIOLSNVVZWBHX-GKAPJAKFSA-N
MW272.37 g/mol
LogP3.33
Rot. Bonds6

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

(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 113355860) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is (1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID113355860
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCCC(C)N(CC)c1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H20N2O3S/c1-5-8(3)13(6-2)12-10(14(16)17)7-11(18-12)9(4)15/h7-9,15H,5-6H2,1-4H3/t8?,9-/m0/s1
InChIKeyJHIOLSNVVZWBHX-GKAPJAKFSA-N
XLogP3.33
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.33
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(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941749
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623324
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
(1R)-1-[5-[ethyl(prop-2-ynyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942074
1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623363
1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol
CID 103942021
(1S)-1-[5-(N-ethyl-4-methylanilino)-4-nitrothiophen-2-yl]ethanol
CID 103941830
1-[5-(N-ethyl-2-methylanilino)-4-nitrothiophen-2-yl]ethanol
CID 115964357
3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile
CID 113355886
(1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399708
(1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399669

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol (CID 113355860) is (1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol is CCC(C)N(CC)c1sc([C@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is JHIOLSNVVZWBHX-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-5-8(3)13(6-2)12-10(14(16)17)7-11(18-12)9(4)15/h7-9,15H,5-6H2,1-4H3/t8?,9-/m0/s1.
What are the key properties of (1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol?
(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 272.37 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 113355860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).