ethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane

C16H29N2O3PS2 — CID 88699391

IUPACethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCS[P@@](=S)(OCC)OCc1cc(OC(C)C)nc(C(C)C)n1
InChIInChI=1S/C16H29N2O3PS2/c1-7-9-24-22(23,19-8-2)20-11-14-10-15(21-13(5)6)18-16(17-14)12(3)4/h10,12-13H,7-9,11H2,1-6H3/t22-/m0/s1
InChIKeyMTUCCUSOUZULCS-QFIPXVFZSA-N
MW392.53 g/mol
LogP5.31
Rot. Bonds11

About ethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane

ethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 88699391) has the molecular formula C16H29N2O3PS2 and a molecular weight of 392.53 g/mol. Its IUPAC name is ethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Nameethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane
PubChem CID88699391
Molecular FormulaC16H29N2O3PS2
Molecular Weight392.53 g/mol
Exact Mass392.14
IUPAC Nameethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCS[P@@](=S)(OCC)OCc1cc(OC(C)C)nc(C(C)C)n1
InChIInChI=1S/C16H29N2O3PS2/c1-7-9-24-22(23,19-8-2)20-11-14-10-15(21-13(5)6)18-16(17-14)12(3)4/h10,12-13H,7-9,11H2,1-6H3/t22-/m0/s1
InChIKeyMTUCCUSOUZULCS-QFIPXVFZSA-N
XLogP5.31
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of ethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane (CID 88699391) is ethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for ethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for ethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane is CCCS[P@@](=S)(OCC)OCc1cc(OC(C)C)nc(C(C)C)n1.
What is the InChIKey of ethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is MTUCCUSOUZULCS-QFIPXVFZSA-N. The full InChI is InChI=1S/C16H29N2O3PS2/c1-7-9-24-22(23,19-8-2)20-11-14-10-15(21-13(5)6)18-16(17-14)12(3)4/h10,12-13H,7-9,11H2,1-6H3/t22-/m0/s1.
What are the key properties of ethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane?
ethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 392.53 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 88699391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).