2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile

C20H17N3S — CID 95123716

IUPAC2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1c(-c2ccccc2)ncn1[C@H]1CCSC1
InChIInChI=1S/C20H17N3S/c21-12-16-8-4-5-9-18(16)20-19(15-6-2-1-3-7-15)22-14-23(20)17-10-11-24-13-17/h1-9,14,17H,10-11,13H2/t17-/m0/s1
InChIKeyCOCLBZVNDFVDDS-KRWDZBQOSA-N
MW331.44 g/mol
LogP4.77
Rot. Bonds3

About 2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile

2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile (PubChem CID 95123716) has the molecular formula C20H17N3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile
PubChem CID95123716
Molecular FormulaC20H17N3S
Molecular Weight331.44 g/mol
Exact Mass331.11
IUPAC Name2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1c(-c2ccccc2)ncn1[C@H]1CCSC1
InChIInChI=1S/C20H17N3S/c21-12-16-8-4-5-9-18(16)20-19(15-6-2-1-3-7-15)22-14-23(20)17-10-11-24-13-17/h1-9,14,17H,10-11,13H2/t17-/m0/s1
InChIKeyCOCLBZVNDFVDDS-KRWDZBQOSA-N
XLogP4.77
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile?
The IUPAC name of 2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile (CID 95123716) is 2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile.
What is the SMILES notation for 2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile?
The canonical SMILES for 2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile is N#Cc1ccccc1-c1c(-c2ccccc2)ncn1[C@H]1CCSC1.
What is the InChIKey of 2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile?
The InChIKey is COCLBZVNDFVDDS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17N3S/c21-12-16-8-4-5-9-18(16)20-19(15-6-2-1-3-7-15)22-14-23(20)17-10-11-24-13-17/h1-9,14,17H,10-11,13H2/t17-/m0/s1.
What are the key properties of 2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile?
2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile has a molecular weight of 331.44 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-phenyl-3-[(3S)-thiolan-3-yl]imidazol-4-yl]benzonitrile is sourced from PubChem (CID 95123716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).