(2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol

C8H13N3O4S — CID 753750

IUPAC(2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
SMILESCOC[C@@H](O)CSc1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O4S/c1-5-9-7(11(13)14)8(10-5)16-4-6(12)3-15-2/h6,12H,3-4H2,1-2H3,(H,9,10)/t6-/m1/s1
InChIKeyWKFNVEYGFFSVQG-ZCFIWIBFSA-N
MW247.28 g/mol
LogP0.73
Rot. Bonds6

About (2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol

(2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol (PubChem CID 753750) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is (2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
PubChem CID753750
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name(2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
SMILESCOC[C@@H](O)CSc1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O4S/c1-5-9-7(11(13)14)8(10-5)16-4-6(12)3-15-2/h6,12H,3-4H2,1-2H3,(H,9,10)/t6-/m1/s1
InChIKeyWKFNVEYGFFSVQG-ZCFIWIBFSA-N
XLogP0.73
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.73
H-Bond Donors ≤ 52
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'}

Analyze (2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol with MolForge

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Related Compounds

1-Methoxy-3-((2-methyl-4-nitro-1H-imidazol-5-yl)thio)-2-propanol
CID 542184
2-(2-Methyl-5-nitro-3H-imidazol-4-ylsulfanyl)-ethanol
CID 3782880
3-(2-Methyl-5-nitro-3H-imidazol-4-ylsulfanyl)-propane-1,2-diol
CID 3100200
ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate
CID 535703
5-(butylthio)-2-methyl-4-nitro-1H-imidazole
CID 2951410
1-Chloro-3-(2-methyl-5-nitro-3H-imidazol-4-ylsulfanyl)-propan-2-ol
CID 3100202
(2S)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
CID 753751
(2S)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
CID 1418962
(2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
CID 1418963
(2R)-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol
CID 5615184
(2S)-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol
CID 5615186
2-methyl-5-nitro-4-pentylsulfanyl-1H-imidazole
CID 40571500

Frequently Asked Questions

What is the IUPAC name of (2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
The IUPAC name of (2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol (CID 753750) is (2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for (2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
The canonical SMILES for (2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol is COC[C@@H](O)CSc1nc(C)[nH]c1[N+](=O)[O-].
What is the InChIKey of (2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
The InChIKey is WKFNVEYGFFSVQG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-5-9-7(11(13)14)8(10-5)16-4-6(12)3-15-2/h6,12H,3-4H2,1-2H3,(H,9,10)/t6-/m1/s1.
What are the key properties of (2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
(2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol has a molecular weight of 247.28 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 753750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).