3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile

C26H17ClNOS2+ — CID 171393439

IUPAC3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2Cl)c1
InChIInChI=1S/C26H17ClNOS2/c27-21-15-20(12-13-22(21)29-17-19-7-5-6-18(14-19)16-28)31-25-10-3-1-8-23(25)30-24-9-2-4-11-26(24)31/h1-15H,17H2/q+1
InChIKeyLYKFAUPBLBWDEY-UHFFFAOYSA-N
MW459.02 g/mol
LogP7.35
Rot. Bonds4

About 3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile

3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile (PubChem CID 171393439) has the molecular formula C26H17ClNOS2+ and a molecular weight of 459.02 g/mol. Its IUPAC name is 3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile
PubChem CID171393439
Molecular FormulaC26H17ClNOS2+
Molecular Weight459.02 g/mol
Exact Mass458.04
IUPAC Name3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2Cl)c1
InChIInChI=1S/C26H17ClNOS2/c27-21-15-20(12-13-22(21)29-17-19-7-5-6-18(14-19)16-28)31-25-10-3-1-8-23(25)30-24-9-2-4-11-26(24)31/h1-15H,17H2/q+1
InChIKeyLYKFAUPBLBWDEY-UHFFFAOYSA-N
XLogP7.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.02
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile
CID 60623214
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile
CID 39078825
3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile
CID 43607862
3-chloro-4-(2-phenylethoxy)benzonitrile
CID 60667396
3-[(2-amino-5-methylphenoxy)methyl]benzonitrile
CID 24706881
4-[(2-chloro-4-cyanophenoxy)methyl]pyridine-2-carbonitrile
CID 63882145
3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile
CID 114321709
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260
3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
CID 60882575

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile (CID 171393439) is 3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile is N#Cc1cccc(COc2ccc([S+]3c4ccccc4Sc4ccccc43)cc2Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile?
The InChIKey is LYKFAUPBLBWDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClNOS2/c27-21-15-20(12-13-22(21)29-17-19-7-5-6-18(14-19)16-28)31-25-10-3-1-8-23(25)30-24-9-2-4-11-26(24)31/h1-15H,17H2/q+1.
What are the key properties of 3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile?
3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile has a molecular weight of 459.02 g/mol, XLogP of 7.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-thianthren-5-ium-5-ylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 171393439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).