diethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane

C9H16NO3PS2 — CID 20556809

IUPACdiethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)SCc1cc(C)no1
InChIInChI=1S/C9H16NO3PS2/c1-4-11-14(15,12-5-2)16-7-9-6-8(3)10-13-9/h6H,4-5,7H2,1-3H3
InChIKeyNZRHZQGDTLNQFM-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.51
Rot. Bonds7

About diethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane

diethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane (PubChem CID 20556809) has the molecular formula C9H16NO3PS2 and a molecular weight of 281.34 g/mol. Its IUPAC name is diethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namediethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane
PubChem CID20556809
Molecular FormulaC9H16NO3PS2
Molecular Weight281.34 g/mol
Exact Mass281.03
IUPAC Namediethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)SCc1cc(C)no1
InChIInChI=1S/C9H16NO3PS2/c1-4-11-14(15,12-5-2)16-7-9-6-8(3)10-13-9/h6H,4-5,7H2,1-3H3
InChIKeyNZRHZQGDTLNQFM-UHFFFAOYSA-N
XLogP3.51
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
The IUPAC name of diethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane (CID 20556809) is diethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for diethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
The canonical SMILES for diethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane is CCOP(=S)(OCC)SCc1cc(C)no1.
What is the InChIKey of diethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
The InChIKey is NZRHZQGDTLNQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO3PS2/c1-4-11-14(15,12-5-2)16-7-9-6-8(3)10-13-9/h6H,4-5,7H2,1-3H3.
What are the key properties of diethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
diethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane has a molecular weight of 281.34 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 20556809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).