4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane

C8H19O2PS2 — CID 175356054

IUPAC4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCC(CC)CC(C)SP(O)(O)=S
InChIInChI=1S/C8H19O2PS2/c1-4-8(5-2)6-7(3)13-11(9,10)12/h7-8H,4-6H2,1-3H3,(H2,9,10,12)
InChIKeyBJZCAEXLEJMZDV-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.14
Rot. Bonds6

About 4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane

4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane (PubChem CID 175356054) has the molecular formula C8H19O2PS2 and a molecular weight of 242.35 g/mol. Its IUPAC name is 4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
PubChem CID175356054
Molecular FormulaC8H19O2PS2
Molecular Weight242.35 g/mol
Exact Mass242.06
IUPAC Name4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCC(CC)CC(C)SP(O)(O)=S
InChIInChI=1S/C8H19O2PS2/c1-4-8(5-2)6-7(3)13-11(9,10)12/h7-8H,4-6H2,1-3H3,(H2,9,10,12)
InChIKeyBJZCAEXLEJMZDV-UHFFFAOYSA-N
XLogP3.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of 4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane (CID 175356054) is 4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for 4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane is CCC(CC)CC(C)SP(O)(O)=S.
What is the InChIKey of 4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is BJZCAEXLEJMZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O2PS2/c1-4-8(5-2)6-7(3)13-11(9,10)12/h7-8H,4-6H2,1-3H3,(H2,9,10,12).
What are the key properties of 4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 242.35 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylhexan-2-ylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 175356054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).