bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane

C21H19F3NO2PS2 — CID 156636053

IUPACbis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane
SMILESCc1ccc(P(=S)(c2ccc(C)cc2)[C@](C[N+](=O)[O-])(c2ccsc2)C(F)(F)F)cc1
InChIInChI=1S/C21H19F3NO2PS2/c1-15-3-7-18(8-4-15)28(29,19-9-5-16(2)6-10-19)20(14-25(26)27,21(22,23)24)17-11-12-30-13-17/h3-13H,14H2,1-2H3/t20-/m1/s1
InChIKeySCDWXMITYNNFCD-HXUWFJFHSA-N
MW469.49 g/mol
LogP5.53
Rot. Bonds6

About bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane

bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane (PubChem CID 156636053) has the molecular formula C21H19F3NO2PS2 and a molecular weight of 469.49 g/mol. Its IUPAC name is bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane.

Molecular Properties

Compound Namebis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane
PubChem CID156636053
Molecular FormulaC21H19F3NO2PS2
Molecular Weight469.49 g/mol
Exact Mass469.05
IUPAC Namebis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane
SMILESCc1ccc(P(=S)(c2ccc(C)cc2)[C@](C[N+](=O)[O-])(c2ccsc2)C(F)(F)F)cc1
InChIInChI=1S/C21H19F3NO2PS2/c1-15-3-7-18(8-4-15)28(29,19-9-5-16(2)6-10-19)20(14-25(26)27,21(22,23)24)17-11-12-30-13-17/h3-13H,14H2,1-2H3/t20-/m1/s1
InChIKeySCDWXMITYNNFCD-HXUWFJFHSA-N
XLogP5.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.53
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

4-[[2,5-Dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene
CID 144794863
bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-lambda5-phosphane
CID 156636046
bis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-lambda5-phosphane
CID 156636047
Bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane;sulfane
CID 175095743
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
Bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane
CID 175095744

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane?
The IUPAC name of bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane (CID 156636053) is bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane.
What is the SMILES notation for bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane?
The canonical SMILES for bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane is Cc1ccc(P(=S)(c2ccc(C)cc2)[C@](C[N+](=O)[O-])(c2ccsc2)C(F)(F)F)cc1.
What is the InChIKey of bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane?
The InChIKey is SCDWXMITYNNFCD-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19F3NO2PS2/c1-15-3-7-18(8-4-15)28(29,19-9-5-16(2)6-10-19)20(14-25(26)27,21(22,23)24)17-11-12-30-13-17/h3-13H,14H2,1-2H3/t20-/m1/s1.
What are the key properties of bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane?
bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane has a molecular weight of 469.49 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-λ5-phosphane is sourced from PubChem (CID 156636053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).