4-dimethoxyphosphinothioyloxybenzonitrile

C9H10NO3PS — CID 17522

IUPAC4-dimethoxyphosphinothioyloxybenzonitrile
SMILESCOP(=S)(OC)Oc1ccc(C#N)cc1
InChIInChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
InChIKeySCKHCCSZFPSHGR-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.45
Rot. Bonds4

About 4-dimethoxyphosphinothioyloxybenzonitrile

4-dimethoxyphosphinothioyloxybenzonitrile (PubChem CID 17522) has the molecular formula C9H10NO3PS and a molecular weight of 243.22 g/mol. Its IUPAC name is 4-dimethoxyphosphinothioyloxybenzonitrile.

Molecular Properties

Compound Name4-dimethoxyphosphinothioyloxybenzonitrile
PubChem CID17522
Molecular FormulaC9H10NO3PS
Molecular Weight243.22 g/mol
Exact Mass243.01
IUPAC Name4-dimethoxyphosphinothioyloxybenzonitrile
SMILESCOP(=S)(OC)Oc1ccc(C#N)cc1
InChIInChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
InChIKeySCKHCCSZFPSHGR-UHFFFAOYSA-N
XLogP2.45
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Cyanofenphos
CID 25669
4-Cyanophenyl ethyl dodecylphosphonate
CID 44563662
4-Cyanophenyl dimethyl phosphate
CID 43545
4-Cyanophenyl sulfamate
CID 44459430
Dibutyl 4-methyl-phenyl phosphate
CID 526162
Phosphoric acid, 4-cyanophenyl diethyl ester
CID 165409
Diethyl 4-methylphenyl phosphate
CID 521239
O-(4-Cyanophenyl) O-phenyl methylphosphonothioate
CID 80054
O-(2-Chloroethyl) O-(4-cyanophenyl) ethylphosphonothioate
CID 87937
Methyl 4-methylphenyl ethylphosphonate
CID 118414
O-(4-Cyanophenyl) O-methyl phenylphosphonothioate
CID 166762
4-(Aminooxy)benzonitrile
CID 6422401

Frequently Asked Questions

What is the IUPAC name of 4-dimethoxyphosphinothioyloxybenzonitrile?
The IUPAC name of 4-dimethoxyphosphinothioyloxybenzonitrile (CID 17522) is 4-dimethoxyphosphinothioyloxybenzonitrile.
What is the SMILES notation for 4-dimethoxyphosphinothioyloxybenzonitrile?
The canonical SMILES for 4-dimethoxyphosphinothioyloxybenzonitrile is COP(=S)(OC)Oc1ccc(C#N)cc1.
What is the InChIKey of 4-dimethoxyphosphinothioyloxybenzonitrile?
The InChIKey is SCKHCCSZFPSHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3.
What are the key properties of 4-dimethoxyphosphinothioyloxybenzonitrile?
4-dimethoxyphosphinothioyloxybenzonitrile has a molecular weight of 243.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethoxyphosphinothioyloxybenzonitrile is sourced from PubChem (CID 17522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).