bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane

C20H20NO2PS2 — CID 156636046

IUPACbis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane
SMILESCc1ccc(P(=S)(c2ccc(C)cc2)[C@@H](C[N+](=O)[O-])c2ccsc2)cc1
InChIInChI=1S/C20H20NO2PS2/c1-15-3-7-18(8-4-15)24(25,19-9-5-16(2)6-10-19)20(13-21(22)23)17-11-12-26-14-17/h3-12,14,20H,13H2,1-2H3/t20-/m0/s1
InChIKeyYAEZRIPKAANZLP-FQEVSTJZSA-N
MW401.49 g/mol
LogP4.81
Rot. Bonds6

About bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane

bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane (PubChem CID 156636046) has the molecular formula C20H20NO2PS2 and a molecular weight of 401.49 g/mol. Its IUPAC name is bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane
PubChem CID156636046
Molecular FormulaC20H20NO2PS2
Molecular Weight401.49 g/mol
Exact Mass401.07
IUPAC Namebis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane
SMILESCc1ccc(P(=S)(c2ccc(C)cc2)[C@@H](C[N+](=O)[O-])c2ccsc2)cc1
InChIInChI=1S/C20H20NO2PS2/c1-15-3-7-18(8-4-15)24(25,19-9-5-16(2)6-10-19)20(13-21(22)23)17-11-12-26-14-17/h3-12,14,20H,13H2,1-2H3/t20-/m0/s1
InChIKeyYAEZRIPKAANZLP-FQEVSTJZSA-N
XLogP4.81
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.81
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'}

Analyze bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane?
The IUPAC name of bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane (CID 156636046) is bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane is Cc1ccc(P(=S)(c2ccc(C)cc2)[C@@H](C[N+](=O)[O-])c2ccsc2)cc1.
What is the InChIKey of bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane?
The InChIKey is YAEZRIPKAANZLP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20NO2PS2/c1-15-3-7-18(8-4-15)24(25,19-9-5-16(2)6-10-19)20(13-21(22)23)17-11-12-26-14-17/h3-12,14,20H,13H2,1-2H3/t20-/m0/s1.
What are the key properties of bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane?
bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane has a molecular weight of 401.49 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-[(1R)-2-nitro-1-thiophen-3-ylethyl]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 156636046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).