(2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile

C14H11Cl2N3S2 — CID 93477323

IUPAC(2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile
SMILESN#C[C@H]([C@@H]1SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1
InChIInChI=1S/C14H11Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,12-14H,7H2/t12-,13+,14-/m1/s1
InChIKeyNWVFUUJHDLEBQZ-HZSPNIEDSA-N
MW356.30 g/mol
LogP4.80
Rot. Bonds3

About (2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile

(2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile (PubChem CID 93477323) has the molecular formula C14H11Cl2N3S2 and a molecular weight of 356.30 g/mol. Its IUPAC name is (2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile.

Molecular Properties

Compound Name(2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile
PubChem CID93477323
Molecular FormulaC14H11Cl2N3S2
Molecular Weight356.30 g/mol
Exact Mass354.98
IUPAC Name(2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile
SMILESN#C[C@H]([C@@H]1SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1
InChIInChI=1S/C14H11Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,12-14H,7H2/t12-,13+,14-/m1/s1
InChIKeyNWVFUUJHDLEBQZ-HZSPNIEDSA-N
XLogP4.80
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile?
The IUPAC name of (2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile (CID 93477323) is (2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile.
What is the SMILES notation for (2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile?
The canonical SMILES for (2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile is N#C[C@H]([C@@H]1SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1.
What is the InChIKey of (2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile?
The InChIKey is NWVFUUJHDLEBQZ-HZSPNIEDSA-N. The full InChI is InChI=1S/C14H11Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,12-14H,7H2/t12-,13+,14-/m1/s1.
What are the key properties of (2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile?
(2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile has a molecular weight of 356.30 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-yl]-2-imidazol-1-ylacetonitrile is sourced from PubChem (CID 93477323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).