2-diethoxyphosphinothioylbenzenethiol

C10H15O2PS2 — CID 54278041

IUPAC2-diethoxyphosphinothioylbenzenethiol
SMILESCCOP(=S)(OCC)c1ccccc1S
InChIInChI=1S/C10H15O2PS2/c1-3-11-13(15,12-4-2)9-7-5-6-8-10(9)14/h5-8,14H,3-4H2,1-2H3
InChIKeyROUUFOZFJROSLW-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.98
Rot. Bonds5

About 2-diethoxyphosphinothioylbenzenethiol

2-diethoxyphosphinothioylbenzenethiol (PubChem CID 54278041) has the molecular formula C10H15O2PS2 and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-diethoxyphosphinothioylbenzenethiol.

Molecular Properties

Compound Name2-diethoxyphosphinothioylbenzenethiol
PubChem CID54278041
Molecular FormulaC10H15O2PS2
Molecular Weight262.34 g/mol
Exact Mass262.03
IUPAC Name2-diethoxyphosphinothioylbenzenethiol
SMILESCCOP(=S)(OCC)c1ccccc1S
InChIInChI=1S/C10H15O2PS2/c1-3-11-13(15,12-4-2)9-7-5-6-8-10(9)14/h5-8,14H,3-4H2,1-2H3
InChIKeyROUUFOZFJROSLW-UHFFFAOYSA-N
XLogP2.98
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.98
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-diethoxyphosphinothioylbenzenethiol?
The IUPAC name of 2-diethoxyphosphinothioylbenzenethiol (CID 54278041) is 2-diethoxyphosphinothioylbenzenethiol.
What is the SMILES notation for 2-diethoxyphosphinothioylbenzenethiol?
The canonical SMILES for 2-diethoxyphosphinothioylbenzenethiol is CCOP(=S)(OCC)c1ccccc1S.
What is the InChIKey of 2-diethoxyphosphinothioylbenzenethiol?
The InChIKey is ROUUFOZFJROSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O2PS2/c1-3-11-13(15,12-4-2)9-7-5-6-8-10(9)14/h5-8,14H,3-4H2,1-2H3.
What are the key properties of 2-diethoxyphosphinothioylbenzenethiol?
2-diethoxyphosphinothioylbenzenethiol has a molecular weight of 262.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphinothioylbenzenethiol is sourced from PubChem (CID 54278041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).