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

C8H13N3O4S — CID 753751

IUPAC(2S)-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-/m0/s1
InChIKeyWKFNVEYGFFSVQG-LURJTMIESA-N
MW247.28 g/mol
LogP0.73
Rot. Bonds6

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

(2S)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol (PubChem CID 753751) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is (2S)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
PubChem CID753751
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name(2S)-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-/m0/s1
InChIKeyWKFNVEYGFFSVQG-LURJTMIESA-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'}

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Related Compounds

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CID 535703
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CID 2951410
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CID 3100202
CID 3100202
CID 753750
CID 753750
CID 1418962
CID 1418962
CID 1418963
CID 1418963
CID 5615184
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CID 5615186
CID 5615186
CID 40571500
CID 40571500

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
The IUPAC name of (2S)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol (CID 753751) is (2S)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for (2S)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
The canonical SMILES for (2S)-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 (2S)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
The InChIKey is WKFNVEYGFFSVQG-LURJTMIESA-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-/m0/s1.
What are the key properties of (2S)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
(2S)-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 (2S)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 753751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).