4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile

C13H10NO3PS — CID 18783591

IUPAC4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile
SMILESN#Cc1ccc(OP(O)(=S)Oc2ccccc2)cc1
InChIInChI=1S/C13H10NO3PS/c14-10-11-6-8-13(9-7-11)17-18(15,19)16-12-4-2-1-3-5-12/h1-9H,(H,15,19)
InChIKeyPBSRDULYGMPFQW-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.23
Rot. Bonds4

About 4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile

4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile (PubChem CID 18783591) has the molecular formula C13H10NO3PS and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile.

Molecular Properties

Compound Name4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile
PubChem CID18783591
Molecular FormulaC13H10NO3PS
Molecular Weight291.27 g/mol
Exact Mass291.01
IUPAC Name4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile
SMILESN#Cc1ccc(OP(O)(=S)Oc2ccccc2)cc1
InChIInChI=1S/C13H10NO3PS/c14-10-11-6-8-13(9-7-11)17-18(15,19)16-12-4-2-1-3-5-12/h1-9H,(H,15,19)
InChIKeyPBSRDULYGMPFQW-UHFFFAOYSA-N
XLogP3.23
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile
CID 101396181
dihydroxy-[hydroxy(phenoxy)phosphinothioyl]oxy-sulfanylidene-λ5-phosphane
CID 87475598
diphenoxy-sulfanylidene-sulfido-λ5-phosphane
CID 3553797
4-[phenyl(propoxy)phosphinothioyl]oxybenzonitrile
CID 3044916
tris(4-cyanophenyl) phosphate
CID 23192181
4-(4-cyanophenoxy)carbothioyloxybenzonitrile
CID 14022579
(4-cyanophenyl) phenyl sulfite
CID 71336896
4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 162501099
(4-cyanophenyl) 4-phenoxy-N-phenylbenzenecarboximidate
CID 10916146
dihydroxy-phenoxy-sulfanylidene-λ5-phosphane;ethene
CID 88776379
(14N)benzonitrile
CID 102268532
hydroxy-(4-methylphenoxy)-phenylmethoxy-sulfanylidene-λ5-phosphane
CID 174823623

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile?
The IUPAC name of 4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile (CID 18783591) is 4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile.
What is the SMILES notation for 4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile?
The canonical SMILES for 4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile is N#Cc1ccc(OP(O)(=S)Oc2ccccc2)cc1.
What is the InChIKey of 4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile?
The InChIKey is PBSRDULYGMPFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10NO3PS/c14-10-11-6-8-13(9-7-11)17-18(15,19)16-12-4-2-1-3-5-12/h1-9H,(H,15,19).
What are the key properties of 4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile?
4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile has a molecular weight of 291.27 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile is sourced from PubChem (CID 18783591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).