4-(4-cyanophenoxy)carbothioyloxybenzonitrile

C15H8N2O2S — CID 14022579

IUPAC4-(4-cyanophenoxy)carbothioyloxybenzonitrile
SMILESN#Cc1ccc(OC(=S)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H8N2O2S/c16-9-11-1-5-13(6-2-11)18-15(20)19-14-7-3-12(10-17)4-8-14/h1-8H
InChIKeyRWKSBWOIHJXUOX-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.17
Rot. Bonds2

About 4-(4-cyanophenoxy)carbothioyloxybenzonitrile

4-(4-cyanophenoxy)carbothioyloxybenzonitrile (PubChem CID 14022579) has the molecular formula C15H8N2O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-(4-cyanophenoxy)carbothioyloxybenzonitrile.

Molecular Properties

Compound Name4-(4-cyanophenoxy)carbothioyloxybenzonitrile
PubChem CID14022579
Molecular FormulaC15H8N2O2S
Molecular Weight280.31 g/mol
Exact Mass280.03
IUPAC Name4-(4-cyanophenoxy)carbothioyloxybenzonitrile
SMILESN#Cc1ccc(OC(=S)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H8N2O2S/c16-9-11-1-5-13(6-2-11)18-15(20)19-14-7-3-12(10-17)4-8-14/h1-8H
InChIKeyRWKSBWOIHJXUOX-UHFFFAOYSA-N
XLogP3.17
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile
CID 101396181
azane;benzene-1,4-dicarbonitrile
CID 174336566
(4-cyanophenyl) propanoate
CID 643285
4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile
CID 18783591
4-methoxy(13C)benzonitrile
CID 175991125
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-cyanophenyl) 4-bromobutanoate
CID 532372
bis(4-cyanophenyl) pyridine-2,6-dicarboxylate
CID 1150999
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
4-[4-(bromomethoxy)phenyl]benzonitrile
CID 174243414

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenoxy)carbothioyloxybenzonitrile?
The IUPAC name of 4-(4-cyanophenoxy)carbothioyloxybenzonitrile (CID 14022579) is 4-(4-cyanophenoxy)carbothioyloxybenzonitrile.
What is the SMILES notation for 4-(4-cyanophenoxy)carbothioyloxybenzonitrile?
The canonical SMILES for 4-(4-cyanophenoxy)carbothioyloxybenzonitrile is N#Cc1ccc(OC(=S)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-(4-cyanophenoxy)carbothioyloxybenzonitrile?
The InChIKey is RWKSBWOIHJXUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O2S/c16-9-11-1-5-13(6-2-11)18-15(20)19-14-7-3-12(10-17)4-8-14/h1-8H.
What are the key properties of 4-(4-cyanophenoxy)carbothioyloxybenzonitrile?
4-(4-cyanophenoxy)carbothioyloxybenzonitrile has a molecular weight of 280.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenoxy)carbothioyloxybenzonitrile is sourced from PubChem (CID 14022579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).