[4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane

C16H20O6P2S3 — CID 5392

IUPAC[4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane
SMILESCOP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
InChIInChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3
InChIKeyWWJZWCUNLNYYAU-UHFFFAOYSA-N
MW466.48 g/mol
LogP5.63
Rot. Bonds10

About [4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane

[4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane (PubChem CID 5392) has the molecular formula C16H20O6P2S3 and a molecular weight of 466.48 g/mol. Its IUPAC name is [4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Name[4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane
PubChem CID5392
Molecular FormulaC16H20O6P2S3
Molecular Weight466.48 g/mol
Exact Mass465.99
IUPAC Name[4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane
SMILESCOP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
InChIInChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3
InChIKeyWWJZWCUNLNYYAU-UHFFFAOYSA-N
XLogP5.63
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Fensulfothion
CID 8292
Sulprofos
CID 37125
Propaphos
CID 23717
Phosphonothioic acid, methyl-, O-ethyl O-(4-(methylthio)phenyl) ester
CID 17612
Dimethyl 4-(methylthio)phenyl phosphate
CID 18621
Fensulfothion oxon
CID 81038
Fensulfothion sulfone
CID 26595
Phosphorothioic acid, O,O-diethyl O-(4-(methylthio)phenyl) ester
CID 76488
Sulprofos sulfoxide
CID 588272
Phosphoric acid, diethyl 4-(methylthio)phenyl ester
CID 76487
Phosphorothioic acid, O,O-dimethyl O-(4-(methylsulfinyl)phenyl) ester
CID 61039
Phosphorothioic acid, O,O'-(dithiodi-p-phenylene) O,O,O',O'-tetramethyl ester
CID 76886

Frequently Asked Questions

What is the IUPAC name of [4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane?
The IUPAC name of [4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane (CID 5392) is [4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for [4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane?
The canonical SMILES for [4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane is COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1.
What is the InChIKey of [4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane?
The InChIKey is WWJZWCUNLNYYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3.
What are the key properties of [4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane?
[4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane has a molecular weight of 466.48 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 5392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).