(2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile

C14H10FN3S2 — CID 11098708

IUPAC(2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
SMILESN#C/C(=C1/SC[C@@H](c2ccc(F)cc2)S1)n1ccnc1
InChIInChI=1S/C14H10FN3S2/c15-11-3-1-10(2-4-11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+/t13-/m0/s1
InChIKeyDATPZRLCBYDNEM-REQDGWNSSA-N
MW303.39 g/mol
LogP3.89
Rot. Bonds2

About (2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile

(2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile (PubChem CID 11098708) has the molecular formula C14H10FN3S2 and a molecular weight of 303.39 g/mol. Its IUPAC name is (2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
PubChem CID11098708
Molecular FormulaC14H10FN3S2
Molecular Weight303.39 g/mol
Exact Mass303.03
IUPAC Name(2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
SMILESN#C/C(=C1/SC[C@@H](c2ccc(F)cc2)S1)n1ccnc1
InChIInChI=1S/C14H10FN3S2/c15-11-3-1-10(2-4-11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+/t13-/m0/s1
InChIKeyDATPZRLCBYDNEM-REQDGWNSSA-N
XLogP3.89
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
The IUPAC name of (2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile (CID 11098708) is (2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile.
What is the SMILES notation for (2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
The canonical SMILES for (2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile is N#C/C(=C1/SC[C@@H](c2ccc(F)cc2)S1)n1ccnc1.
What is the InChIKey of (2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
The InChIKey is DATPZRLCBYDNEM-REQDGWNSSA-N. The full InChI is InChI=1S/C14H10FN3S2/c15-11-3-1-10(2-4-11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+/t13-/m0/s1.
What are the key properties of (2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
(2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile has a molecular weight of 303.39 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4R)-4-(4-fluorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile is sourced from PubChem (CID 11098708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).