[3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol

C12H13N3O3S — CID 112649396

IUPAC[3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol
SMILESCc1cc(Sc2ncc(CO)n2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3S/c1-8-3-9(15(17)18)5-11(4-8)19-12-13-6-10(7-16)14(12)2/h3-6,16H,7H2,1-2H3
InChIKeyZUZUOKSFFUFDLN-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.28
Rot. Bonds4

About [3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol

[3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol (PubChem CID 112649396) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is [3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol.

Molecular Properties

Compound Name[3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol
PubChem CID112649396
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name[3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol
SMILESCc1cc(Sc2ncc(CO)n2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3S/c1-8-3-9(15(17)18)5-11(4-8)19-12-13-6-10(7-16)14(12)2/h3-6,16H,7H2,1-2H3
InChIKeyZUZUOKSFFUFDLN-UHFFFAOYSA-N
XLogP2.28
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.28
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

[3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol
CID 66149847
2-(3-methyl-5-nitrophenyl)sulfanylethanol
CID 112649391
[2-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]-3-methylimidazol-4-yl]methanol
CID 115323202
4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide
CID 66150499
(3-methyl-5-nitrophenyl)methanol
CID 14033015
[3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol
CID 66150464
[2-(5-fluoropyrimidin-2-yl)sulfanyl-3-methylimidazol-4-yl]methanol
CID 104606281
[2-(6-ethyl-2-methylpyrimidin-4-yl)sulfanyl-3-methylimidazol-4-yl]methanol
CID 66150710
[2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 111537005
methyl 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-6-methylpyrimidine-2-carboxylate
CID 66285490
[2-(2-chloroprop-2-enylsulfanyl)-3-methylimidazol-4-yl]methanol
CID 66150655
[2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-3-methylimidazol-4-yl]methanol
CID 79400145

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol?
The IUPAC name of [3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol (CID 112649396) is [3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol.
What is the SMILES notation for [3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol?
The canonical SMILES for [3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol is Cc1cc(Sc2ncc(CO)n2C)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol?
The InChIKey is ZUZUOKSFFUFDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-8-3-9(15(17)18)5-11(4-8)19-12-13-6-10(7-16)14(12)2/h3-6,16H,7H2,1-2H3.
What are the key properties of [3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol?
[3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol has a molecular weight of 279.32 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol is sourced from PubChem (CID 112649396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).