2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one

C12H13FN2OS — CID 106953281

IUPAC2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one
SMILESCC1(C)N=C(CSc2cccc(F)c2)NC1=O
InChIInChI=1S/C12H13FN2OS/c1-12(2)11(16)14-10(15-12)7-17-9-5-3-4-8(13)6-9/h3-6H,7H2,1-2H3,(H,14,15,16)
InChIKeyMISNXPCWFRFHNW-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.22
Rot. Bonds3

About 2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one

2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one (PubChem CID 106953281) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one
PubChem CID106953281
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one
SMILESCC1(C)N=C(CSc2cccc(F)c2)NC1=O
InChIInChI=1S/C12H13FN2OS/c1-12(2)11(16)14-10(15-12)7-17-9-5-3-4-8(13)6-9/h3-6H,7H2,1-2H3,(H,14,15,16)
InChIKeyMISNXPCWFRFHNW-UHFFFAOYSA-N
XLogP2.22
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one?
The IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one (CID 106953281) is 2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one.
What is the SMILES notation for 2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one?
The canonical SMILES for 2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one is CC1(C)N=C(CSc2cccc(F)c2)NC1=O.
What is the InChIKey of 2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one?
The InChIKey is MISNXPCWFRFHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-12(2)11(16)14-10(15-12)7-17-9-5-3-4-8(13)6-9/h3-6H,7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one?
2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one has a molecular weight of 252.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)sulfanylmethyl]-4,4-dimethyl-1H-imidazol-5-one is sourced from PubChem (CID 106953281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).