hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane

C14H31O2PS2 — CID 88785423

IUPAChydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCCCC(CC(C)C)(CC(C)C)OP(O)(=S)S
InChIInChI=1S/C14H31O2PS2/c1-6-7-8-9-14(10-12(2)3,11-13(4)5)16-17(15,18)19/h12-13H,6-11H2,1-5H3,(H2,15,18,19)
InChIKeyJYLTYAPLLFRKKF-UHFFFAOYSA-N
MW326.51 g/mol
LogP5.56
Rot. Bonds10

About hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane

hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 88785423) has the molecular formula C14H31O2PS2 and a molecular weight of 326.51 g/mol. Its IUPAC name is hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namehydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane
PubChem CID88785423
Molecular FormulaC14H31O2PS2
Molecular Weight326.51 g/mol
Exact Mass326.15
IUPAC Namehydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCCCC(CC(C)C)(CC(C)C)OP(O)(=S)S
InChIInChI=1S/C14H31O2PS2/c1-6-7-8-9-14(10-12(2)3,11-13(4)5)16-17(15,18)19/h12-13H,6-11H2,1-5H3,(H2,15,18,19)
InChIKeyJYLTYAPLLFRKKF-UHFFFAOYSA-N
XLogP5.56
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyloctan-3-yloxy-dihydroxy-sulfanylidene-λ5-phosphane
CID 22107490
2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane
CID 140985086
2,4-dimethylnonan-4-ol
CID 3018500
1,1-difluorohexyl-dihydroxy-sulfanylidene-λ5-phosphane
CID 87990590
bis(hexane);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173222467
(2,6-dimethyl-4-propylheptan-4-yl)oxysilane
CID 123437790
4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane
CID 87666384
zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane)
CID 87115211
(2-methyl-4-propyltridecan-4-yl) carbamodithioate
CID 87487808
19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite
CID 141190612
1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane)
CID 89303212
azane;bis(hexane);bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174057991

Frequently Asked Questions

What is the IUPAC name of hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane (CID 88785423) is hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane is CCCCCC(CC(C)C)(CC(C)C)OP(O)(=S)S.
What is the InChIKey of hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is JYLTYAPLLFRKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31O2PS2/c1-6-7-8-9-14(10-12(2)3,11-13(4)5)16-17(15,18)19/h12-13H,6-11H2,1-5H3,(H2,15,18,19).
What are the key properties of hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane?
hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 326.51 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 88785423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).