1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone

C9H12N2OS2 — CID 79971152

IUPAC1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)C1CSCCS1
InChIInChI=1S/C9H12N2OS2/c1-11-3-2-10-9(11)8(12)7-6-13-4-5-14-7/h2-3,7H,4-6H2,1H3
InChIKeyZRYSOUDWFGWWKB-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.45
Rot. Bonds2

About 1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone

1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone (PubChem CID 79971152) has the molecular formula C9H12N2OS2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone
PubChem CID79971152
Molecular FormulaC9H12N2OS2
Molecular Weight228.34 g/mol
Exact Mass228.04
IUPAC Name1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)C1CSCCS1
InChIInChI=1S/C9H12N2OS2/c1-11-3-2-10-9(11)8(12)7-6-13-4-5-14-7/h2-3,7H,4-6H2,1H3
InChIKeyZRYSOUDWFGWWKB-UHFFFAOYSA-N
XLogP1.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone?
The IUPAC name of 1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone (CID 79971152) is 1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for 1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for 1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone is Cn1ccnc1C(=O)C1CSCCS1.
What is the InChIKey of 1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone?
The InChIKey is ZRYSOUDWFGWWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS2/c1-11-3-2-10-9(11)8(12)7-6-13-4-5-14-7/h2-3,7H,4-6H2,1H3.
What are the key properties of 1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone?
1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone has a molecular weight of 228.34 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 79971152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).