[dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium

C12H28O2PS2+ — CID 172731992

IUPAC[dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium
SMILESCCCCC(CC)C[S+]=P(O)(O)SCC(C)C
InChIInChI=1S/C12H28O2PS2/c1-5-7-8-12(6-2)10-17-15(13,14)16-9-11(3)4/h11-14H,5-10H2,1-4H3/q+1
InChIKeyVHSMNYGEYZVMCD-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.34
Rot. Bonds9

About [dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium

[dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium (PubChem CID 172731992) has the molecular formula C12H28O2PS2+ and a molecular weight of 299.46 g/mol. Its IUPAC name is [dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium.

Molecular Properties

Compound Name[dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium
PubChem CID172731992
Molecular FormulaC12H28O2PS2+
Molecular Weight299.46 g/mol
Exact Mass299.13
IUPAC Name[dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium
SMILESCCCCC(CC)C[S+]=P(O)(O)SCC(C)C
InChIInChI=1S/C12H28O2PS2/c1-5-7-8-12(6-2)10-17-15(13,14)16-9-11(3)4/h11-14H,5-10H2,1-4H3/q+1
InChIKeyVHSMNYGEYZVMCD-UHFFFAOYSA-N
XLogP4.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane
CID 22062721
2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid
CID 21217544
2-ethylhexylsulfanyl dihydrogen phosphate
CID 174308182
3-(heptan-3-ylsulfanylmethyl)heptane
CID 134593171
2-ethylhexyl N-methylethanimidothioate
CID 155392215
3-(butylsulfanylmethyl)heptane
CID 54216540
antimony(3+);tris(2-(2-ethylhexylsulfanyl)acetate)
CID 173393859
S-(2-ethylhexyl) 2-hydroxyethanethioate
CID 57180987
2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile
CID 123201122
4-ethyl-1-(2-methylpropylsulfanyl)-N-propyloctan-2-amine
CID 65135765
1-(2-methylpropoxy)ethyl 2-(2-ethylhexylsulfanyl)acetate
CID 88603422

Frequently Asked Questions

What is the IUPAC name of [dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium?
The IUPAC name of [dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium (CID 172731992) is [dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium.
What is the SMILES notation for [dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium?
The canonical SMILES for [dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium is CCCCC(CC)C[S+]=P(O)(O)SCC(C)C.
What is the InChIKey of [dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium?
The InChIKey is VHSMNYGEYZVMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O2PS2/c1-5-7-8-12(6-2)10-17-15(13,14)16-9-11(3)4/h11-14H,5-10H2,1-4H3/q+1.
What are the key properties of [dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium?
[dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium has a molecular weight of 299.46 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [dihydroxy(2-methylpropylsulfanyl)-λ5-phosphanylidene]-(2-ethylhexyl)sulfanium is sourced from PubChem (CID 172731992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).