(2E)-2-[(4S)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile

C14H9Cl2N3S2 — CID 59397418

IUPAC(2E)-2-[(4S)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
SMILESN#C/C(=C1/SC[C@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1
InChIInChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m1/s1
InChIKeyYTAOBBFIOAEMLL-MNWMYKRDSA-N
MW354.29 g/mol
LogP5.06
Rot. Bonds2

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

(2E)-2-[(4S)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile (PubChem CID 59397418) has the molecular formula C14H9Cl2N3S2 and a molecular weight of 354.29 g/mol. Its IUPAC name is (2E)-2-[(4S)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(4S)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
PubChem CID59397418
Molecular FormulaC14H9Cl2N3S2
Molecular Weight354.29 g/mol
Exact Mass352.96
IUPAC Name(2E)-2-[(4S)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
SMILESN#C/C(=C1/SC[C@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1
InChIInChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m1/s1
InChIKeyYTAOBBFIOAEMLL-MNWMYKRDSA-N
XLogP5.06
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.06
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-[(4S)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
The IUPAC name of (2E)-2-[(4S)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile (CID 59397418) is (2E)-2-[(4S)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile.
What is the SMILES notation for (2E)-2-[(4S)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
The canonical SMILES for (2E)-2-[(4S)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile is N#C/C(=C1/SC[C@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1.
What is the InChIKey of (2E)-2-[(4S)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
The InChIKey is YTAOBBFIOAEMLL-MNWMYKRDSA-N. The full InChI is InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m1/s1.
What are the key properties of (2E)-2-[(4S)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
(2E)-2-[(4S)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile has a molecular weight of 354.29 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4S)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile is sourced from PubChem (CID 59397418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).