2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid

C11H9ClN2O2S — CID 4961805

IUPAC2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1-c1cccc(Cl)c1
InChIInChI=1S/C11H9ClN2O2S/c12-8-2-1-3-9(6-8)14-5-4-13-11(14)17-7-10(15)16/h1-6H,7H2,(H,15,16)
InChIKeyJRWOMBUIKGZZBQ-UHFFFAOYSA-N
MW268.73 g/mol
LogP2.70
Rot. Bonds4

About 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 4961805) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.73 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID4961805
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.73 g/mol
Exact Mass268.01
IUPAC Name2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1-c1cccc(Cl)c1
InChIInChI=1S/C11H9ClN2O2S/c12-8-2-1-3-9(6-8)14-5-4-13-11(14)17-7-10(15)16/h1-6H,7H2,(H,15,16)
InChIKeyJRWOMBUIKGZZBQ-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid (CID 4961805) is 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nccn1-c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is JRWOMBUIKGZZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c12-8-2-1-3-9(6-8)14-5-4-13-11(14)17-7-10(15)16/h1-6H,7H2,(H,15,16).
What are the key properties of 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 268.73 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 4961805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).