dihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane

C12H27O2PS2 — CID 18680

IUPACdihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane
SMILESCCCCCCOP(=S)(S)OCCCCCC
InChIInChI=1S/C12H27O2PS2/c1-3-5-7-9-11-13-15(16,17)14-12-10-8-6-4-2/h3-12H2,1-2H3,(H,16,17)
InChIKeyVFXJDWTUUZBKKT-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.33
Rot. Bonds12

About dihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane

dihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane (PubChem CID 18680) has the molecular formula C12H27O2PS2 and a molecular weight of 298.45 g/mol. Its IUPAC name is dihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Namedihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane
PubChem CID18680
Molecular FormulaC12H27O2PS2
Molecular Weight298.45 g/mol
Exact Mass298.12
IUPAC Namedihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane
SMILESCCCCCCOP(=S)(S)OCCCCCC
InChIInChI=1S/C12H27O2PS2/c1-3-5-7-9-11-13-15(16,17)14-12-10-8-6-4-2/h3-12H2,1-2H3,(H,16,17)
InChIKeyVFXJDWTUUZBKKT-UHFFFAOYSA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Phosphorodithioic acid, O,O-dibutyl ester
CID 35228
Phosphorodithioic acid, mixed O,O-bis(iso-Bu and pentyl) esters
CID 110397
Potassium O,O-dihexyl dithiophosphate
CID 23691018
Phosphorous acid, trihexyl ester
CID 80190
Sodium dihexyl phosphorodithioate
CID 23681148
Phosphorothioic acid, O,O-diethyl S-hexyl ester
CID 167139
Dihexoxy(oxo)phosphanium
CID 6328376
Phosphorothioic acid, O,O-diethyl S-heptyl ester
CID 209697
Phosphorothioic acid, O,O-dimethyl S-hexyl ester
CID 3061884
O,O-Diheptyl dithiophosphoric acid
CID 4367869
Ethyl hexyl phosphonate
CID 6329155
sodium O,O-dipentyl dithiophosphate
CID 73759975

Frequently Asked Questions

What is the IUPAC name of dihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane?
The IUPAC name of dihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane (CID 18680) is dihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for dihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane?
The canonical SMILES for dihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane is CCCCCCOP(=S)(S)OCCCCCC.
What is the InChIKey of dihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane?
The InChIKey is VFXJDWTUUZBKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O2PS2/c1-3-5-7-9-11-13-15(16,17)14-12-10-8-6-4-2/h3-12H2,1-2H3,(H,16,17).
What are the key properties of dihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane?
dihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane has a molecular weight of 298.45 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihexoxy-sulfanyl-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 18680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).