methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate

C10H16N2O4S — CID 171874471

IUPACmethyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate
SMILESCOC(=O)c1nc(C(O)C(O)CCS)cn1C
InChIInChI=1S/C10H16N2O4S/c1-12-5-6(8(14)7(13)3-4-17)11-9(12)10(15)16-2/h5,7-8,13-14,17H,3-4H2,1-2H3
InChIKeyVCBVASHBKQWGLJ-UHFFFAOYSA-N
MW260.31 g/mol
LogP-0.08
Rot. Bonds5

About methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate

methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate (PubChem CID 171874471) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate
PubChem CID171874471
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Namemethyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate
SMILESCOC(=O)c1nc(C(O)C(O)CCS)cn1C
InChIInChI=1S/C10H16N2O4S/c1-12-5-6(8(14)7(13)3-4-17)11-9(12)10(15)16-2/h5,7-8,13-14,17H,3-4H2,1-2H3
InChIKeyVCBVASHBKQWGLJ-UHFFFAOYSA-N
XLogP-0.08
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate
CID 170826400
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate
CID 171887012
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874404
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874179
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate
CID 171874724
methyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate
CID 171892731
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate
CID 171874646
methyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate
CID 170499480
methyl 4-(4-bromobut-1-enyl)-1-methylimidazole-2-carboxylate
CID 170497785
methyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate
CID 170468077
(2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid
CID 171874468

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate?
The IUPAC name of methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate (CID 171874471) is methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate.
What is the SMILES notation for methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate?
The canonical SMILES for methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate is COC(=O)c1nc(C(O)C(O)CCS)cn1C.
What is the InChIKey of methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate?
The InChIKey is VCBVASHBKQWGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-12-5-6(8(14)7(13)3-4-17)11-9(12)10(15)16-2/h5,7-8,13-14,17H,3-4H2,1-2H3.
What are the key properties of methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate?
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate has a molecular weight of 260.31 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 171874471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).