3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane

C11H25O2PS2 — CID 90470717

IUPAC3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane
SMILESCCSCCSP(C)(=O)OC(C)C(C)(C)C
InChIInChI=1S/C11H25O2PS2/c1-7-15-8-9-16-14(6,12)13-10(2)11(3,4)5/h10H,7-9H2,1-6H3
InChIKeyVZLDNTBNDXLBKB-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.75
Rot. Bonds7

About 3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane

3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane (PubChem CID 90470717) has the molecular formula C11H25O2PS2 and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane.

Molecular Properties

Compound Name3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane
PubChem CID90470717
Molecular FormulaC11H25O2PS2
Molecular Weight284.43 g/mol
Exact Mass284.10
IUPAC Name3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane
SMILESCCSCCSP(C)(=O)OC(C)C(C)(C)C
InChIInChI=1S/C11H25O2PS2/c1-7-15-8-9-16-14(6,12)13-10(2)11(3,4)5/h10H,7-9H2,1-6H3
InChIKeyVZLDNTBNDXLBKB-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane?
The IUPAC name of 3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane (CID 90470717) is 3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane.
What is the SMILES notation for 3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane?
The canonical SMILES for 3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane is CCSCCSP(C)(=O)OC(C)C(C)(C)C.
What is the InChIKey of 3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane?
The InChIKey is VZLDNTBNDXLBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25O2PS2/c1-7-15-8-9-16-14(6,12)13-10(2)11(3,4)5/h10H,7-9H2,1-6H3.
What are the key properties of 3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane?
3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane has a molecular weight of 284.43 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethylsulfanylethylsulfanyl(methyl)phosphoryl]oxy-2,2-dimethylbutane is sourced from PubChem (CID 90470717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).