(1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol

C12H18N2O4S — CID 103942086

IUPAC(1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCC1OCCC1N(C)c1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-7(15)11-6-10(14(16)17)12(19-11)13(3)9-4-5-18-8(9)2/h6-9,15H,4-5H2,1-3H3/t7-,8?,9?/m1/s1
InChIKeyRKFUTGDBZMYWRI-AFPNSQJFSA-N
MW286.35 g/mol
LogP2.32
Rot. Bonds4

About (1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol

(1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 103942086) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID103942086
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCC1OCCC1N(C)c1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-7(15)11-6-10(14(16)17)12(19-11)13(3)9-4-5-18-8(9)2/h6-9,15H,4-5H2,1-3H3/t7-,8?,9?/m1/s1
InChIKeyRKFUTGDBZMYWRI-AFPNSQJFSA-N
XLogP2.32
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
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

(1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 103942046
(1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 103941559
1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623363
(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-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
(1S)-1-[5-[cyclopentyl(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942044
(1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941727
(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355860
3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol
CID 103941994
(1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399708
1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964452

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol (CID 103942086) is (1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol is CC1OCCC1N(C)c1sc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is RKFUTGDBZMYWRI-AFPNSQJFSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7(15)11-6-10(14(16)17)12(19-11)13(3)9-4-5-18-8(9)2/h6-9,15H,4-5H2,1-3H3/t7-,8?,9?/m1/s1.
What are the key properties of (1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol?
(1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 286.35 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103942086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).