(2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid

C11H12N2O2S — CID 7922016

IUPAC(2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid
SMILESO=C(O)[C@H](SC1=NCCN1)c1ccccc1
InChIInChI=1S/C11H12N2O2S/c14-10(15)9(8-4-2-1-3-5-8)16-11-12-6-7-13-11/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyREVCAXNXOYGHJF-SECBINFHSA-N
MW236.30 g/mol
LogP1.50
Rot. Bonds3

About (2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid

(2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid (PubChem CID 7922016) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is (2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid
PubChem CID7922016
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name(2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid
SMILESO=C(O)[C@H](SC1=NCCN1)c1ccccc1
InChIInChI=1S/C11H12N2O2S/c14-10(15)9(8-4-2-1-3-5-8)16-11-12-6-7-13-11/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyREVCAXNXOYGHJF-SECBINFHSA-N
XLogP1.50
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid?
The IUPAC name of (2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid (CID 7922016) is (2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid?
The canonical SMILES for (2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid is O=C(O)[C@H](SC1=NCCN1)c1ccccc1.
What is the InChIKey of (2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid?
The InChIKey is REVCAXNXOYGHJF-SECBINFHSA-N. The full InChI is InChI=1S/C11H12N2O2S/c14-10(15)9(8-4-2-1-3-5-8)16-11-12-6-7-13-11/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1.
What are the key properties of (2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid?
(2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid has a molecular weight of 236.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-phenylacetic acid is sourced from PubChem (CID 7922016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).