4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one

C21H25O3PS3 — CID 57123369

IUPAC4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one
SMILESCCCCCCSc1ccc(SP(O)(=S)Oc2cccc3c2CCC3=O)cc1
InChIInChI=1S/C21H25O3PS3/c1-2-3-4-5-15-27-16-9-11-17(12-10-16)28-25(23,26)24-21-8-6-7-18-19(21)13-14-20(18)22/h6-12H,2-5,13-15H2,1H3,(H,23,26)
InChIKeyUNKGGTAWSSRQMG-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.88
Rot. Bonds10

About 4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one

4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one (PubChem CID 57123369) has the molecular formula C21H25O3PS3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one
PubChem CID57123369
Molecular FormulaC21H25O3PS3
Molecular Weight452.60 g/mol
Exact Mass452.07
IUPAC Name4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one
SMILESCCCCCCSc1ccc(SP(O)(=S)Oc2cccc3c2CCC3=O)cc1
InChIInChI=1S/C21H25O3PS3/c1-2-3-4-5-15-27-16-9-11-17(12-10-16)28-25(23,26)24-21-8-6-7-18-19(21)13-14-20(18)22/h6-12H,2-5,13-15H2,1H3,(H,23,26)
InChIKeyUNKGGTAWSSRQMG-UHFFFAOYSA-N
XLogP6.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one?
The IUPAC name of 4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one (CID 57123369) is 4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one?
The canonical SMILES for 4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one is CCCCCCSc1ccc(SP(O)(=S)Oc2cccc3c2CCC3=O)cc1.
What is the InChIKey of 4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one?
The InChIKey is UNKGGTAWSSRQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25O3PS3/c1-2-3-4-5-15-27-16-9-11-17(12-10-16)28-25(23,26)24-21-8-6-7-18-19(21)13-14-20(18)22/h6-12H,2-5,13-15H2,1H3,(H,23,26).
What are the key properties of 4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one?
4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one has a molecular weight of 452.60 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 57123369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).