5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride

C10H11ClN2O3S — CID 42933724

IUPAC5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride
SMILESCl.Cn1ccnc1SCc1ccc(C(=O)O)o1
InChIInChI=1S/C10H10N2O3S.ClH/c1-12-5-4-11-10(12)16-6-7-2-3-8(15-7)9(13)14;/h2-5H,6H2,1H3,(H,13,14);1H
InChIKeyUBUUBEAFXHDQDJ-UHFFFAOYSA-N
MW274.73 g/mol
LogP2.43
Rot. Bonds4

About 5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride

5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride (PubChem CID 42933724) has the molecular formula C10H11ClN2O3S and a molecular weight of 274.73 g/mol. Its IUPAC name is 5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride
PubChem CID42933724
Molecular FormulaC10H11ClN2O3S
Molecular Weight274.73 g/mol
Exact Mass274.02
IUPAC Name5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride
SMILESCl.Cn1ccnc1SCc1ccc(C(=O)O)o1
InChIInChI=1S/C10H10N2O3S.ClH/c1-12-5-4-11-10(12)16-6-7-2-3-8(15-7)9(13)14;/h2-5H,6H2,1H3,(H,13,14);1H
InChIKeyUBUUBEAFXHDQDJ-UHFFFAOYSA-N
XLogP2.43
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride (CID 42933724) is 5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride is Cl.Cn1ccnc1SCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride?
The InChIKey is UBUUBEAFXHDQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S.ClH/c1-12-5-4-11-10(12)16-6-7-2-3-8(15-7)9(13)14;/h2-5H,6H2,1H3,(H,13,14);1H.
What are the key properties of 5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride?
5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride has a molecular weight of 274.73 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 42933724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).