diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene

C33H51O9P3S5 — CID 87802798

IUPACdiethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
SMILESCCCSP(=O)(OCC)Oc1ccccc1.CCOP(=S)(OCC)Oc1ccc(SC)c(C)c1.COP(=S)(OC)Oc1ccc(SC)c(C)c1
InChIInChI=1S/C12H19O3PS2.C11H17O3PS.C10H15O3PS2/c1-5-13-16(17,14-6-2)15-11-7-8-12(18-4)10(3)9-11;1-3-10-16-15(12,13-4-2)14-11-8-6-5-7-9-11;1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h7-9H,5-6H2,1-4H3;5-9H,3-4,10H2,1-2H3;5-7H,1-4H3
InChIKeyWRFIARNAPSMIHS-UHFFFAOYSA-N
MW845.02 g/mol
LogP12.36
Rot. Bonds19

About diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene

diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene (PubChem CID 87802798) has the molecular formula C33H51O9P3S5 and a molecular weight of 845.02 g/mol. Its IUPAC name is diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene.

Molecular Properties

Compound Namediethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
PubChem CID87802798
Molecular FormulaC33H51O9P3S5
Molecular Weight845.02 g/mol
Exact Mass844.13
IUPAC Namediethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
SMILESCCCSP(=O)(OCC)Oc1ccccc1.CCOP(=S)(OCC)Oc1ccc(SC)c(C)c1.COP(=S)(OC)Oc1ccc(SC)c(C)c1
InChIInChI=1S/C12H19O3PS2.C11H17O3PS.C10H15O3PS2/c1-5-13-16(17,14-6-2)15-11-7-8-12(18-4)10(3)9-11;1-3-10-16-15(12,13-4-2)14-11-8-6-5-7-9-11;1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h7-9H,5-6H2,1-4H3;5-9H,3-4,10H2,1-2H3;5-7H,1-4H3
InChIKeyWRFIARNAPSMIHS-UHFFFAOYSA-N
XLogP12.36
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.02
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

5-[ethoxy(propylsulfanyl)phosphoryl]oxy-1,3-dimethyl-2-methylsulfanylbenzene
CID 21432667
4-[chloro(ethoxy)phosphoryl]oxy-2-methyl-1-methylsulfanylbenzene
CID 3084850
[4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone
CID 54471577
1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]-N-methoxyethanimine
CID 88711008
[ethoxy(phenylsulfanyl)phosphoryl]oxybenzene
CID 67093206
1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 12941004
[formyl-(3-methyl-4-methylsulfanylphenoxy)phosphinothioyl]formaldehyde
CID 20789980
(3,4-dimethylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane
CID 23525793
hydroxy-(3-methyl-4-methylsulfanylphenoxy)-methylperoxy-sulfanylidene-λ5-phosphane
CID 172733624
1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene
CID 15121849
[3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone
CID 54287518
[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid
CID 175221165

Frequently Asked Questions

What is the IUPAC name of diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene?
The IUPAC name of diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene (CID 87802798) is diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene.
What is the SMILES notation for diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene?
The canonical SMILES for diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene is CCCSP(=O)(OCC)Oc1ccccc1.CCOP(=S)(OCC)Oc1ccc(SC)c(C)c1.COP(=S)(OC)Oc1ccc(SC)c(C)c1.
What is the InChIKey of diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene?
The InChIKey is WRFIARNAPSMIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O3PS2.C11H17O3PS.C10H15O3PS2/c1-5-13-16(17,14-6-2)15-11-7-8-12(18-4)10(3)9-11;1-3-10-16-15(12,13-4-2)14-11-8-6-5-7-9-11;1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h7-9H,5-6H2,1-4H3;5-9H,3-4,10H2,1-2H3;5-7H,1-4H3.
What are the key properties of diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene?
diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene has a molecular weight of 845.02 g/mol, XLogP of 12.36, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene is sourced from PubChem (CID 87802798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).