bis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane

C22H24NO2PS2 — CID 156636047

IUPACbis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane
SMILESCc1ccc(P(=S)(c2ccc(C)cc2)[C@H](CCc2cccs2)C[N+](=O)[O-])cc1
InChIInChI=1S/C22H24NO2PS2/c1-17-5-9-19(10-6-17)26(27,20-11-7-18(2)8-12-20)21(16-23(24)25)13-14-22-4-3-15-28-22/h3-12,15,21H,13-14,16H2,1-2H3/t21-/m1/s1
InChIKeyTWINJHJHTITHSU-OAQYLSRUSA-N
MW429.55 g/mol
LogP5.07
Rot. Bonds8

About bis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane

bis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane (PubChem CID 156636047) has the molecular formula C22H24NO2PS2 and a molecular weight of 429.55 g/mol. Its IUPAC name is bis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane
PubChem CID156636047
Molecular FormulaC22H24NO2PS2
Molecular Weight429.55 g/mol
Exact Mass429.10
IUPAC Namebis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane
SMILESCc1ccc(P(=S)(c2ccc(C)cc2)[C@H](CCc2cccs2)C[N+](=O)[O-])cc1
InChIInChI=1S/C22H24NO2PS2/c1-17-5-9-19(10-6-17)26(27,20-11-7-18(2)8-12-20)21(16-23(24)25)13-14-22-4-3-15-28-22/h3-12,15,21H,13-14,16H2,1-2H3/t21-/m1/s1
InChIKeyTWINJHJHTITHSU-OAQYLSRUSA-N
XLogP5.07
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-lambda5-phosphane
CID 156636053
2-(2-Nitro-1-phenylethyl)thiophene
CID 71339398
2-[(1R)-2-nitro-1-phenylethyl]thiophene
CID 134969430
2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne
CID 143324885
bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-lambda5-phosphane
CID 156636046
Bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane;sulfane
CID 175095743
2-Methyl-5-(1-nitro-4-phenylbutan-2-yl)thiophene
CID 176177519
CID 16046343
CID 16046343
(2-Nitro-1-thiophen-2-ylethyl)-diphenylphosphane
CID 16046344
2-[1-(4-Methylphenyl)sulfanyl-2-nitroethyl]thiophene
CID 21238488
2-[(1S)-1-[(4-tert-butylphenyl)methylsulfanyl]-2-nitroethyl]thiophene
CID 101566042

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane?
The IUPAC name of bis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane (CID 156636047) is bis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane is Cc1ccc(P(=S)(c2ccc(C)cc2)[C@H](CCc2cccs2)C[N+](=O)[O-])cc1.
What is the InChIKey of bis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane?
The InChIKey is TWINJHJHTITHSU-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H24NO2PS2/c1-17-5-9-19(10-6-17)26(27,20-11-7-18(2)8-12-20)21(16-23(24)25)13-14-22-4-3-15-28-22/h3-12,15,21H,13-14,16H2,1-2H3/t21-/m1/s1.
What are the key properties of bis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane?
bis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane has a molecular weight of 429.55 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 156636047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).