bis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane

C16H35O2PS2 — CID 56996091

IUPACbis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane
SMILESCCC(C)CC(C)COP(=S)(S)OCC(C)CC(C)CC
InChIInChI=1S/C16H35O2PS2/c1-7-13(3)9-15(5)11-17-19(20,21)18-12-16(6)10-14(4)8-2/h13-16H,7-12H2,1-6H3,(H,20,21)
InChIKeyLMMGIWKTKMPJAD-UHFFFAOYSA-N
MW354.56 g/mol
LogP6.32
Rot. Bonds12

About bis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane

bis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 56996091) has the molecular formula C16H35O2PS2 and a molecular weight of 354.56 g/mol. Its IUPAC name is bis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane
PubChem CID56996091
Molecular FormulaC16H35O2PS2
Molecular Weight354.56 g/mol
Exact Mass354.18
IUPAC Namebis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane
SMILESCCC(C)CC(C)COP(=S)(S)OCC(C)CC(C)CC
InChIInChI=1S/C16H35O2PS2/c1-7-13(3)9-15(5)11-17-19(20,21)18-12-16(6)10-14(4)8-2/h13-16H,7-12H2,1-6H3,(H,20,21)
InChIKeyLMMGIWKTKMPJAD-UHFFFAOYSA-N
XLogP6.32
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 22164564
bis(2-ethylbutoxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 57053106
3,5-dimethylheptane;ethane
CID 172617343
3,5-dimethylheptane;3,4-dimethylhexane;3,6-dimethyloctane
CID 161182355
CID 54607094
CID 54607094
(2S)-1-dimethylphosphoryloxy-2-methylbutane
CID 59885980
2-methyl-1-[methyl(2-methylbutoxy)phosphoryl]oxybutane
CID 170850967
diethoxy-sulfanyl-sulfanylidene-λ5-phosphane;sulfane
CID 173229302
3,5,7,10,12-pentamethyltetradecane
CID 59582352
CID 156593652
CID 156593652
dipropoxy-sulfanyl-sulfanylidene-λ5-phosphane;sulfane
CID 173229202
2-methyl-1-(2-methylbutoxy)butane
CID 4584641

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of bis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane (CID 56996091) is bis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane is CCC(C)CC(C)COP(=S)(S)OCC(C)CC(C)CC.
What is the InChIKey of bis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is LMMGIWKTKMPJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O2PS2/c1-7-13(3)9-15(5)11-17-19(20,21)18-12-16(6)10-14(4)8-2/h13-16H,7-12H2,1-6H3,(H,20,21).
What are the key properties of bis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane?
bis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 354.56 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 56996091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).