2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate

C5H7N2O2S- — CID 4740743

IUPAC2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate
SMILESO=C([O-])CSC1=NCCN1
InChIInChI=1S/C5H8N2O2S/c8-4(9)3-10-5-6-1-2-7-5/h1-3H2,(H,6,7)(H,8,9)/p-1
InChIKeyMXQQZVRKFFMIKG-UHFFFAOYSA-M
MW159.19 g/mol
LogP-1.57
Rot. Bonds2

About 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate

2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate (PubChem CID 4740743) has the molecular formula C5H7N2O2S- and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate
PubChem CID4740743
Molecular FormulaC5H7N2O2S-
Molecular Weight159.19 g/mol
Exact Mass159.02
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate
SMILESO=C([O-])CSC1=NCCN1
InChIInChI=1S/C5H8N2O2S/c8-4(9)3-10-5-6-1-2-7-5/h1-3H2,(H,6,7)(H,8,9)/p-1
InChIKeyMXQQZVRKFFMIKG-UHFFFAOYSA-M
XLogP-1.57
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate (CID 4740743) is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate is O=C([O-])CSC1=NCCN1.
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate?
The InChIKey is MXQQZVRKFFMIKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8N2O2S/c8-4(9)3-10-5-6-1-2-7-5/h1-3H2,(H,6,7)(H,8,9)/p-1.
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate?
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate has a molecular weight of 159.19 g/mol, XLogP of -1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 4740743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).