[2-di(propan-2-yloxy)phosphorylphenyl]methanethiol

C13H21O3PS — CID 46173032

IUPAC[2-di(propan-2-yloxy)phosphorylphenyl]methanethiol
SMILESCC(C)OP(=O)(OC(C)C)c1ccccc1CS
InChIInChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3
InChIKeyJFZVPWMZPZJUTE-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.78
Rot. Bonds6

About [2-di(propan-2-yloxy)phosphorylphenyl]methanethiol

[2-di(propan-2-yloxy)phosphorylphenyl]methanethiol (PubChem CID 46173032) has the molecular formula C13H21O3PS and a molecular weight of 288.35 g/mol. Its IUPAC name is [2-di(propan-2-yloxy)phosphorylphenyl]methanethiol.

Molecular Properties

Compound Name[2-di(propan-2-yloxy)phosphorylphenyl]methanethiol
PubChem CID46173032
Molecular FormulaC13H21O3PS
Molecular Weight288.35 g/mol
Exact Mass288.09
IUPAC Name[2-di(propan-2-yloxy)phosphorylphenyl]methanethiol
SMILESCC(C)OP(=O)(OC(C)C)c1ccccc1CS
InChIInChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3
InChIKeyJFZVPWMZPZJUTE-UHFFFAOYSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-di(propan-2-yloxy)phosphorylphenyl]methanethiol?
The IUPAC name of [2-di(propan-2-yloxy)phosphorylphenyl]methanethiol (CID 46173032) is [2-di(propan-2-yloxy)phosphorylphenyl]methanethiol.
What is the SMILES notation for [2-di(propan-2-yloxy)phosphorylphenyl]methanethiol?
The canonical SMILES for [2-di(propan-2-yloxy)phosphorylphenyl]methanethiol is CC(C)OP(=O)(OC(C)C)c1ccccc1CS.
What is the InChIKey of [2-di(propan-2-yloxy)phosphorylphenyl]methanethiol?
The InChIKey is JFZVPWMZPZJUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3.
What are the key properties of [2-di(propan-2-yloxy)phosphorylphenyl]methanethiol?
[2-di(propan-2-yloxy)phosphorylphenyl]methanethiol has a molecular weight of 288.35 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-di(propan-2-yloxy)phosphorylphenyl]methanethiol is sourced from PubChem (CID 46173032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).