4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one

C9H12N2OS — CID 14211053

IUPAC4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
SMILESCn1cncc1CC1CSC(=O)C1
InChIInChI=1S/C9H12N2OS/c1-11-6-10-4-8(11)2-7-3-9(12)13-5-7/h4,6-7H,2-3,5H2,1H3
InChIKeyYHIOTRNEAPZWIZ-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.24
Rot. Bonds2

About 4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one

4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one (PubChem CID 14211053) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one.

Molecular Properties

Compound Name4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
PubChem CID14211053
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
SMILESCn1cncc1CC1CSC(=O)C1
InChIInChI=1S/C9H12N2OS/c1-11-6-10-4-8(11)2-7-3-9(12)13-5-7/h4,6-7H,2-3,5H2,1H3
InChIKeyYHIOTRNEAPZWIZ-UHFFFAOYSA-N
XLogP1.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one?
The IUPAC name of 4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one (CID 14211053) is 4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one.
What is the SMILES notation for 4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one?
The canonical SMILES for 4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one is Cn1cncc1CC1CSC(=O)C1.
What is the InChIKey of 4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one?
The InChIKey is YHIOTRNEAPZWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-11-6-10-4-8(11)2-7-3-9(12)13-5-7/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one?
4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one has a molecular weight of 196.27 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one is sourced from PubChem (CID 14211053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).