ethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid

C9H21O3PS2 — CID 170710368

IUPACethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid
SMILESCC.C[C@@H]1SSC(C)(C)[C@@H]1OP(C)(=O)O
InChIInChI=1S/C7H15O3PS2.C2H6/c1-5-6(10-11(4,8)9)7(2,3)13-12-5;1-2/h5-6H,1-4H3,(H,8,9);1-2H3/t5-,6+;/m0./s1
InChIKeyHYNMTZJZRQJMFI-RIHPBJNCSA-N
MW272.37 g/mol
LogP3.78
Rot. Bonds2

About ethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid

ethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid (PubChem CID 170710368) has the molecular formula C9H21O3PS2 and a molecular weight of 272.37 g/mol. Its IUPAC name is ethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid.

Molecular Properties

Compound Nameethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid
PubChem CID170710368
Molecular FormulaC9H21O3PS2
Molecular Weight272.37 g/mol
Exact Mass272.07
IUPAC Nameethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid
SMILESCC.C[C@@H]1SSC(C)(C)[C@@H]1OP(C)(=O)O
InChIInChI=1S/C7H15O3PS2.C2H6/c1-5-6(10-11(4,8)9)7(2,3)13-12-5;1-2/h5-6H,1-4H3,(H,8,9);1-2H3/t5-,6+;/m0./s1
InChIKeyHYNMTZJZRQJMFI-RIHPBJNCSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid 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 ethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid?
The IUPAC name of ethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid (CID 170710368) is ethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid.
What is the SMILES notation for ethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid?
The canonical SMILES for ethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid is CC.C[C@@H]1SSC(C)(C)[C@@H]1OP(C)(=O)O.
What is the InChIKey of ethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid?
The InChIKey is HYNMTZJZRQJMFI-RIHPBJNCSA-N. The full InChI is InChI=1S/C7H15O3PS2.C2H6/c1-5-6(10-11(4,8)9)7(2,3)13-12-5;1-2/h5-6H,1-4H3,(H,8,9);1-2H3/t5-,6+;/m0./s1.
What are the key properties of ethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid?
ethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid has a molecular weight of 272.37 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl-[(4R,5S)-3,3,5-trimethyldithiolan-4-yl]oxyphosphinic acid is sourced from PubChem (CID 170710368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).