3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid

C10H21O4PS2 — CID 58079392

IUPAC3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid
SMILESCC(C)OP(=S)(OC(C)C)SCC(C)C(=O)O
InChIInChI=1S/C10H21O4PS2/c1-7(2)13-15(16,14-8(3)4)17-6-9(5)10(11)12/h7-9H,6H2,1-5H3,(H,11,12)
InChIKeyDCDADCBQIYZTHS-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.51
Rot. Bonds8

About 3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid

3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid (PubChem CID 58079392) has the molecular formula C10H21O4PS2 and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid
PubChem CID58079392
Molecular FormulaC10H21O4PS2
Molecular Weight300.38 g/mol
Exact Mass300.06
IUPAC Name3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid
SMILESCC(C)OP(=S)(OC(C)C)SCC(C)C(=O)O
InChIInChI=1S/C10H21O4PS2/c1-7(2)13-15(16,14-8(3)4)17-6-9(5)10(11)12/h7-9H,6H2,1-5H3,(H,11,12)
InChIKeyDCDADCBQIYZTHS-UHFFFAOYSA-N
XLogP3.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid (CID 58079392) is 3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid is CC(C)OP(=S)(OC(C)C)SCC(C)C(=O)O.
What is the InChIKey of 3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid?
The InChIKey is DCDADCBQIYZTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O4PS2/c1-7(2)13-15(16,14-8(3)4)17-6-9(5)10(11)12/h7-9H,6H2,1-5H3,(H,11,12).
What are the key properties of 3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid?
3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid has a molecular weight of 300.38 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 58079392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).