3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde

C8H9O3PS2 — CID 88742794

IUPAC3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde
SMILESCc1c(C=O)cccc1OP(O)(=S)S
InChIInChI=1S/C8H9O3PS2/c1-6-7(5-9)3-2-4-8(6)11-12(10,13)14/h2-5H,1H3,(H2,10,13,14)
InChIKeySIUJYPMKDPUQKW-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.33
Rot. Bonds3

About 3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde

3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde (PubChem CID 88742794) has the molecular formula C8H9O3PS2 and a molecular weight of 248.27 g/mol. Its IUPAC name is 3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde.

Molecular Properties

Compound Name3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde
PubChem CID88742794
Molecular FormulaC8H9O3PS2
Molecular Weight248.27 g/mol
Exact Mass247.97
IUPAC Name3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde
SMILESCc1c(C=O)cccc1OP(O)(=S)S
InChIInChI=1S/C8H9O3PS2/c1-6-7(5-9)3-2-4-8(6)11-12(10,13)14/h2-5H,1H3,(H2,10,13,14)
InChIKeySIUJYPMKDPUQKW-UHFFFAOYSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde?
The IUPAC name of 3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde (CID 88742794) is 3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde.
What is the SMILES notation for 3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde?
The canonical SMILES for 3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde is Cc1c(C=O)cccc1OP(O)(=S)S.
What is the InChIKey of 3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde?
The InChIKey is SIUJYPMKDPUQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O3PS2/c1-6-7(5-9)3-2-4-8(6)11-12(10,13)14/h2-5H,1H3,(H2,10,13,14).
What are the key properties of 3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde?
3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde has a molecular weight of 248.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylbenzaldehyde is sourced from PubChem (CID 88742794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).