2-di(propan-2-yloxy)phosphorylbenzenethiol

C12H19O3PS — CID 11659112

IUPAC2-di(propan-2-yloxy)phosphorylbenzenethiol
SMILESCC(C)OP(=O)(OC(C)C)c1ccccc1S
InChIInChI=1S/C12H19O3PS/c1-9(2)14-16(13,15-10(3)4)11-7-5-6-8-12(11)17/h5-10,17H,1-4H3
InChIKeyUAYRIRPCYIQVIT-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.64
Rot. Bonds5

About 2-di(propan-2-yloxy)phosphorylbenzenethiol

2-di(propan-2-yloxy)phosphorylbenzenethiol (PubChem CID 11659112) has the molecular formula C12H19O3PS and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-di(propan-2-yloxy)phosphorylbenzenethiol.

Molecular Properties

Compound Name2-di(propan-2-yloxy)phosphorylbenzenethiol
PubChem CID11659112
Molecular FormulaC12H19O3PS
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC Name2-di(propan-2-yloxy)phosphorylbenzenethiol
SMILESCC(C)OP(=O)(OC(C)C)c1ccccc1S
InChIInChI=1S/C12H19O3PS/c1-9(2)14-16(13,15-10(3)4)11-7-5-6-8-12(11)17/h5-10,17H,1-4H3
InChIKeyUAYRIRPCYIQVIT-UHFFFAOYSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.64
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)phosphorylbenzenethiol?
The IUPAC name of 2-di(propan-2-yloxy)phosphorylbenzenethiol (CID 11659112) is 2-di(propan-2-yloxy)phosphorylbenzenethiol.
What is the SMILES notation for 2-di(propan-2-yloxy)phosphorylbenzenethiol?
The canonical SMILES for 2-di(propan-2-yloxy)phosphorylbenzenethiol is CC(C)OP(=O)(OC(C)C)c1ccccc1S.
What is the InChIKey of 2-di(propan-2-yloxy)phosphorylbenzenethiol?
The InChIKey is UAYRIRPCYIQVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O3PS/c1-9(2)14-16(13,15-10(3)4)11-7-5-6-8-12(11)17/h5-10,17H,1-4H3.
What are the key properties of 2-di(propan-2-yloxy)phosphorylbenzenethiol?
2-di(propan-2-yloxy)phosphorylbenzenethiol has a molecular weight of 274.32 g/mol, XLogP of 3.64, 5 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)phosphorylbenzenethiol is sourced from PubChem (CID 11659112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).