benzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane

C22H31OPS2 — CID 3052188

IUPACbenzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane
SMILESCCCCCCCCOP(C)(=S)SC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H31OPS2/c1-3-4-5-6-7-14-19-23-24(2,25)26-22(20-15-10-8-11-16-20)21-17-12-9-13-18-21/h8-13,15-18,22H,3-7,14,19H2,1-2H3
InChIKeyOURCHRXGNRZTHU-UHFFFAOYSA-N
MW406.60 g/mol
LogP7.83
Rot. Bonds12

About benzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane

benzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane (PubChem CID 3052188) has the molecular formula C22H31OPS2 and a molecular weight of 406.60 g/mol. Its IUPAC name is benzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Namebenzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane
PubChem CID3052188
Molecular FormulaC22H31OPS2
Molecular Weight406.60 g/mol
Exact Mass406.16
IUPAC Namebenzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane
SMILESCCCCCCCCOP(C)(=S)SC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H31OPS2/c1-3-4-5-6-7-14-19-23-24(2,25)26-22(20-15-10-8-11-16-20)21-17-12-9-13-18-21/h8-13,15-18,22H,3-7,14,19H2,1-2H3
InChIKeyOURCHRXGNRZTHU-UHFFFAOYSA-N
XLogP7.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 benzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane?
The IUPAC name of benzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane (CID 3052188) is benzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for benzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane?
The canonical SMILES for benzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane is CCCCCCCCOP(C)(=S)SC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane?
The InChIKey is OURCHRXGNRZTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31OPS2/c1-3-4-5-6-7-14-19-23-24(2,25)26-22(20-15-10-8-11-16-20)21-17-12-9-13-18-21/h8-13,15-18,22H,3-7,14,19H2,1-2H3.
What are the key properties of benzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane?
benzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane has a molecular weight of 406.60 g/mol, XLogP of 7.83, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylsulfanyl-methyl-octoxy-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 3052188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).