2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene

C24H27OPS3 — CID 71359429

IUPAC2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene
SMILESO=P(CCSc1ccccc1)(CCSc1ccccc1)CCSc1ccccc1
InChIInChI=1S/C24H27OPS3/c25-26(16-19-27-22-10-4-1-5-11-22,17-20-28-23-12-6-2-7-13-23)18-21-29-24-14-8-3-9-15-24/h1-15H,16-21H2
InChIKeyNBHOTTKJUPVVQY-UHFFFAOYSA-N
MW458.65 g/mol
LogP7.73
Rot. Bonds12

About 2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene

2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene (PubChem CID 71359429) has the molecular formula C24H27OPS3 and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene.

Molecular Properties

Compound Name2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene
PubChem CID71359429
Molecular FormulaC24H27OPS3
Molecular Weight458.65 g/mol
Exact Mass458.10
IUPAC Name2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene
SMILESO=P(CCSc1ccccc1)(CCSc1ccccc1)CCSc1ccccc1
InChIInChI=1S/C24H27OPS3/c25-26(16-19-27-22-10-4-1-5-11-22,17-20-28-23-12-6-2-7-13-23)18-21-29-24-14-8-3-9-15-24/h1-15H,16-21H2
InChIKeyNBHOTTKJUPVVQY-UHFFFAOYSA-N
XLogP7.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylsulfanylpropyl(propyl)phosphinic acid
CID 175285888
[ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene
CID 161044243
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
lithium 2-phenylsulfanylethanethiolate
CID 102509871
N-dimethoxyphosphoryl-2-phenylsulfanyl-N-(2-phenylsulfanylethyl)ethanamine
CID 15785710
2-phenylsulfanylethanol;prop-2-enoic acid
CID 175060305
2-phenylsulfanylethanesulfonyl chloride
CID 13418706
2-phenylsulfanylethyl hydrogen carbonate
CID 54537895
ethane;2-phenylsulfanylethanethiol
CID 142910826
N,N,N',N'-tetrakis(2-phenylsulfanylethyl)ethane-1,2-diamine
CID 15762909
2-hydroxy-N-(2-phenylsulfanylethyl)benzamide
CID 27887658
2-(2-phenylsulfanylethylsulfanyl)acetic acid
CID 61031331

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene?
The IUPAC name of 2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene (CID 71359429) is 2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene.
What is the SMILES notation for 2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene?
The canonical SMILES for 2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene is O=P(CCSc1ccccc1)(CCSc1ccccc1)CCSc1ccccc1.
What is the InChIKey of 2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene?
The InChIKey is NBHOTTKJUPVVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27OPS3/c25-26(16-19-27-22-10-4-1-5-11-22,17-20-28-23-12-6-2-7-13-23)18-21-29-24-14-8-3-9-15-24/h1-15H,16-21H2.
What are the key properties of 2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene?
2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene has a molecular weight of 458.65 g/mol, XLogP of 7.73, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene is sourced from PubChem (CID 71359429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).