sodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane

C9H20NaO2PS2 — CID 172866296

IUPACsodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane
SMILESCCCCCOP(=S)([S-])OCC(C)C.[Na+]
InChIInChI=1S/C9H21O2PS2.Na/c1-4-5-6-7-10-12(13,14)11-8-9(2)3;/h9H,4-8H2,1-3H3,(H,13,14);/q;+1/p-1
InChIKeyBJRAVLNVAUSAIX-UHFFFAOYSA-M
MW278.35 g/mol
LogP0.64
Rot. Bonds8

About sodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane

sodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane (PubChem CID 172866296) has the molecular formula C9H20NaO2PS2 and a molecular weight of 278.35 g/mol. Its IUPAC name is sodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane.

Molecular Properties

Compound Namesodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane
PubChem CID172866296
Molecular FormulaC9H20NaO2PS2
Molecular Weight278.35 g/mol
Exact Mass278.05
IUPAC Namesodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane
SMILESCCCCCOP(=S)([S-])OCC(C)C.[Na+]
InChIInChI=1S/C9H21O2PS2.Na/c1-4-5-6-7-10-12(13,14)11-8-9(2)3;/h9H,4-8H2,1-3H3,(H,13,14);/q;+1/p-1
InChIKeyBJRAVLNVAUSAIX-UHFFFAOYSA-M
XLogP0.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane?
The IUPAC name of sodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane (CID 172866296) is sodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane.
What is the SMILES notation for sodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane?
The canonical SMILES for sodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane is CCCCCOP(=S)([S-])OCC(C)C.[Na+].
What is the InChIKey of sodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane?
The InChIKey is BJRAVLNVAUSAIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21O2PS2.Na/c1-4-5-6-7-10-12(13,14)11-8-9(2)3;/h9H,4-8H2,1-3H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane?
sodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane has a molecular weight of 278.35 g/mol, XLogP of 0.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methylpropoxy-pentoxy-sulfanylidene-sulfido-λ5-phosphane is sourced from PubChem (CID 172866296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).