(2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane

C12H17NO4S — CID 134999487

IUPAC(2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane
SMILESC[C@@H]1CCCC(O[C@@H](C[N+](=O)[O-])c2cccs2)O1
InChIInChI=1S/C12H17NO4S/c1-9-4-2-6-12(16-9)17-10(8-13(14)15)11-5-3-7-18-11/h3,5,7,9-10,12H,2,4,6,8H2,1H3/t9-,10+,12?/m1/s1
InChIKeyXHGMGPNPKYKDOB-WFCWDVHWSA-N
MW271.34 g/mol
LogP3.00
Rot. Bonds5

About (2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane

(2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane (PubChem CID 134999487) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane.

Molecular Properties

Compound Name(2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane
PubChem CID134999487
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane
SMILESC[C@@H]1CCCC(O[C@@H](C[N+](=O)[O-])c2cccs2)O1
InChIInChI=1S/C12H17NO4S/c1-9-4-2-6-12(16-9)17-10(8-13(14)15)11-5-3-7-18-11/h3,5,7,9-10,12H,2,4,6,8H2,1H3/t9-,10+,12?/m1/s1
InChIKeyXHGMGPNPKYKDOB-WFCWDVHWSA-N
XLogP3.00
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
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

dimethyl 2-[(S)-[(2R,6S)-6-methyloxan-2-yl]oxy-thiophen-2-ylmethyl]propanedioate
CID 12987269
O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate
CID 88792668
3-nitro-2-thiophen-2-ylpropan-1-amine
CID 10726209
(1R)-2-nitro-1-thiophen-2-ylethanol
CID 687342
(2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
CID 100981524
(2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate
CID 113369221
2-methyl-6-phenylmethoxyoxane
CID 85344658
methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate
CID 132557861
cyclobutyl 2-amino-2-thiophen-2-ylacetate
CID 115285077
2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione
CID 154708487
2-methyl-N-[(1R)-2-nitro-1-thiophen-2-ylethyl]propane-2-sulfinamide
CID 169115165
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-thiophen-2-ylethanamine
CID 16642687

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane?
The IUPAC name of (2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane (CID 134999487) is (2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane.
What is the SMILES notation for (2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane?
The canonical SMILES for (2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane is C[C@@H]1CCCC(O[C@@H](C[N+](=O)[O-])c2cccs2)O1.
What is the InChIKey of (2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane?
The InChIKey is XHGMGPNPKYKDOB-WFCWDVHWSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-9-4-2-6-12(16-9)17-10(8-13(14)15)11-5-3-7-18-11/h3,5,7,9-10,12H,2,4,6,8H2,1H3/t9-,10+,12?/m1/s1.
What are the key properties of (2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane?
(2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane has a molecular weight of 271.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-6-[(1S)-2-nitro-1-thiophen-2-ylethoxy]oxane is sourced from PubChem (CID 134999487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).