2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride

C14H17ClN2O2S — CID 12870453

IUPAC2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride
SMILESCC(C)(Sc1ccc(Cn2ccnc2)cc1)C(=O)O.Cl
InChIInChI=1S/C14H16N2O2S.ClH/c1-14(2,13(17)18)19-12-5-3-11(4-6-12)9-16-8-7-15-10-16;/h3-8,10H,9H2,1-2H3,(H,17,18);1H
InChIKeyKGRQVCKJLWLSNE-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.31
Rot. Bonds5

About 2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride

2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride (PubChem CID 12870453) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride
PubChem CID12870453
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride
SMILESCC(C)(Sc1ccc(Cn2ccnc2)cc1)C(=O)O.Cl
InChIInChI=1S/C14H16N2O2S.ClH/c1-14(2,13(17)18)19-12-5-3-11(4-6-12)9-16-8-7-15-10-16;/h3-8,10H,9H2,1-2H3,(H,17,18);1H
InChIKeyKGRQVCKJLWLSNE-UHFFFAOYSA-N
XLogP3.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride?
The IUPAC name of 2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride (CID 12870453) is 2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride.
What is the SMILES notation for 2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride?
The canonical SMILES for 2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride is CC(C)(Sc1ccc(Cn2ccnc2)cc1)C(=O)O.Cl.
What is the InChIKey of 2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride?
The InChIKey is KGRQVCKJLWLSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S.ClH/c1-14(2,13(17)18)19-12-5-3-11(4-6-12)9-16-8-7-15-10-16;/h3-8,10H,9H2,1-2H3,(H,17,18);1H.
What are the key properties of 2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride?
2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride has a molecular weight of 312.82 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 12870453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).