hydroxy(1H-imidazol-5-yl)methanesulfinic acid

C4H6N2O3S — CID 45120574

IUPAChydroxy(1H-imidazol-5-yl)methanesulfinic acid
SMILESO=S(O)C(O)c1cnc[nH]1
InChIInChI=1S/C4H6N2O3S/c7-4(10(8)9)3-1-5-2-6-3/h1-2,4,7H,(H,5,6)(H,8,9)
InChIKeyDYGPBCPDMQUGQQ-UHFFFAOYSA-N
MW162.17 g/mol
LogP-0.38
Rot. Bonds2

About hydroxy(1H-imidazol-5-yl)methanesulfinic acid

hydroxy(1H-imidazol-5-yl)methanesulfinic acid (PubChem CID 45120574) has the molecular formula C4H6N2O3S and a molecular weight of 162.17 g/mol. Its IUPAC name is hydroxy(1H-imidazol-5-yl)methanesulfinic acid.

Molecular Properties

Compound Namehydroxy(1H-imidazol-5-yl)methanesulfinic acid
PubChem CID45120574
Molecular FormulaC4H6N2O3S
Molecular Weight162.17 g/mol
Exact Mass162.01
IUPAC Namehydroxy(1H-imidazol-5-yl)methanesulfinic acid
SMILESO=S(O)C(O)c1cnc[nH]1
InChIInChI=1S/C4H6N2O3S/c7-4(10(8)9)3-1-5-2-6-3/h1-2,4,7H,(H,5,6)(H,8,9)
InChIKeyDYGPBCPDMQUGQQ-UHFFFAOYSA-N
XLogP-0.38
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-(1H-imidazol-5-yl)ethane-1,2-diol
CID 54365092
(2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate
CID 10219609
2-(1H-imidazol-5-yl)propanoic acid;dihydrochloride
CID 67550386
methyl 2-amino-2-(1H-imidazol-5-yl)acetate
CID 20624250
2-(1H-imidazol-5-yl)-2-(methylamino)acetic acid
CID 20699086
(1R,2S,3R,4R)-1-(1H-imidazol-5-yl)pentane-1,2,3,4,5-pentol
CID 10608838
1-(1H-imidazol-5-yl)-2-methylbutan-1-ol;hydrochloride
CID 55254810
(2R)-2-(1H-imidazol-5-yl)propan-1-amine;dihydrochloride
CID 67125181
carbon dioxide;1-(1H-imidazol-5-yl)ethanamine
CID 176541381
(1S)-1-(1H-imidazol-5-yl)propan-1-amine
CID 68653540
(S)-N-[(1S)-1-(1H-imidazol-5-yl)-2-methylpropyl]-2-methylpropane-2-sulfinamide
CID 134249457
3-(1H-imidazol-5-yl)butylphosphonic acid
CID 132937842

Frequently Asked Questions

What is the IUPAC name of hydroxy(1H-imidazol-5-yl)methanesulfinic acid?
The IUPAC name of hydroxy(1H-imidazol-5-yl)methanesulfinic acid (CID 45120574) is hydroxy(1H-imidazol-5-yl)methanesulfinic acid.
What is the SMILES notation for hydroxy(1H-imidazol-5-yl)methanesulfinic acid?
The canonical SMILES for hydroxy(1H-imidazol-5-yl)methanesulfinic acid is O=S(O)C(O)c1cnc[nH]1.
What is the InChIKey of hydroxy(1H-imidazol-5-yl)methanesulfinic acid?
The InChIKey is DYGPBCPDMQUGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O3S/c7-4(10(8)9)3-1-5-2-6-3/h1-2,4,7H,(H,5,6)(H,8,9).
What are the key properties of hydroxy(1H-imidazol-5-yl)methanesulfinic acid?
hydroxy(1H-imidazol-5-yl)methanesulfinic acid has a molecular weight of 162.17 g/mol, XLogP of -0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy(1H-imidazol-5-yl)methanesulfinic acid is sourced from PubChem (CID 45120574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).