(1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol

C11H16N2O5S2 — CID 103941559

IUPAC(1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N(C)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C11H16N2O5S2/c1-7(14)10-5-9(13(15)16)11(19-10)12(2)8-3-4-20(17,18)6-8/h5,7-8,14H,3-4,6H2,1-2H3/t7-,8?/m1/s1
InChIKeyOSDRVAMCMLVACA-GVHYBUMESA-N
MW320.39 g/mol
LogP1.33
Rot. Bonds4

About (1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol

(1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 103941559) has the molecular formula C11H16N2O5S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol
PubChem CID103941559
Molecular FormulaC11H16N2O5S2
Molecular Weight320.39 g/mol
Exact Mass320.05
IUPAC Name(1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N(C)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C11H16N2O5S2/c1-7(14)10-5-9(13(15)16)11(19-10)12(2)8-3-4-20(17,18)6-8/h5,7-8,14H,3-4,6H2,1-2H3/t7-,8?/m1/s1
InChIKeyOSDRVAMCMLVACA-GVHYBUMESA-N
XLogP1.33
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942086
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(1S)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355868
1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol
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(1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 102884517
1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 105415699
(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941536
(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
(1S)-1-[5-[methyl(prop-2-enyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942077
(1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941930
N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 18801506

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol (CID 103941559) is (1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol is C[C@@H](O)c1cc([N+](=O)[O-])c(N(C)C2CCS(=O)(=O)C2)s1.
What is the InChIKey of (1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is OSDRVAMCMLVACA-GVHYBUMESA-N. The full InChI is InChI=1S/C11H16N2O5S2/c1-7(14)10-5-9(13(15)16)11(19-10)12(2)8-3-4-20(17,18)6-8/h5,7-8,14H,3-4,6H2,1-2H3/t7-,8?/m1/s1.
What are the key properties of (1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol?
(1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 320.39 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103941559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).