heptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane

C13H29O5PS — CID 3055272

IUPACheptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane
SMILESCCCCCC(C)OP(=S)(OCCOC)OCCOC
InChIInChI=1S/C13H29O5PS/c1-5-6-7-8-13(2)18-19(20,16-11-9-14-3)17-12-10-15-4/h13H,5-12H2,1-4H3
InChIKeyZGPWNJSZPZPIFZ-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.52
Rot. Bonds14

About heptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane

heptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane (PubChem CID 3055272) has the molecular formula C13H29O5PS and a molecular weight of 328.41 g/mol. Its IUPAC name is heptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Nameheptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane
PubChem CID3055272
Molecular FormulaC13H29O5PS
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Nameheptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane
SMILESCCCCCC(C)OP(=S)(OCCOC)OCCOC
InChIInChI=1S/C13H29O5PS/c1-5-6-7-8-13(2)18-19(20,16-11-9-14-3)17-12-10-15-4/h13H,5-12H2,1-4H3
InChIKeyZGPWNJSZPZPIFZ-UHFFFAOYSA-N
XLogP3.52
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze heptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of heptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane?
The IUPAC name of heptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane (CID 3055272) is heptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for heptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane?
The canonical SMILES for heptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane is CCCCCC(C)OP(=S)(OCCOC)OCCOC.
What is the InChIKey of heptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane?
The InChIKey is ZGPWNJSZPZPIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O5PS/c1-5-6-7-8-13(2)18-19(20,16-11-9-14-3)17-12-10-15-4/h13H,5-12H2,1-4H3.
What are the key properties of heptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane?
heptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane has a molecular weight of 328.41 g/mol, XLogP of 3.52, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 3055272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).