bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane

C20H20NO2PS — CID 175095744

IUPACbis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)C(C[N+](=O)[O-])c2ccsc2)cc1
InChIInChI=1S/C20H20NO2PS/c1-15-3-7-18(8-4-15)24(19-9-5-16(2)6-10-19)20(13-21(22)23)17-11-12-25-14-17/h3-12,14,20H,13H2,1-2H3
InChIKeyOLDBUHGBMQYYRV-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.82
Rot. Bonds6

About bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane

bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane (PubChem CID 175095744) has the molecular formula C20H20NO2PS and a molecular weight of 369.43 g/mol. Its IUPAC name is bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane.

Molecular Properties

Compound Namebis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane
PubChem CID175095744
Molecular FormulaC20H20NO2PS
Molecular Weight369.43 g/mol
Exact Mass369.10
IUPAC Namebis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)C(C[N+](=O)[O-])c2ccsc2)cc1
InChIInChI=1S/C20H20NO2PS/c1-15-3-7-18(8-4-15)24(19-9-5-16(2)6-10-19)20(13-21(22)23)17-11-12-25-14-17/h3-12,14,20H,13H2,1-2H3
InChIKeyOLDBUHGBMQYYRV-UHFFFAOYSA-N
XLogP4.82
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane?
The IUPAC name of bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane (CID 175095744) is bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane.
What is the SMILES notation for bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane?
The canonical SMILES for bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane is Cc1ccc(P(c2ccc(C)cc2)C(C[N+](=O)[O-])c2ccsc2)cc1.
What is the InChIKey of bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane?
The InChIKey is OLDBUHGBMQYYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20NO2PS/c1-15-3-7-18(8-4-15)24(19-9-5-16(2)6-10-19)20(13-21(22)23)17-11-12-25-14-17/h3-12,14,20H,13H2,1-2H3.
What are the key properties of bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane?
bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane has a molecular weight of 369.43 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-(2-nitro-1-thiophen-3-ylethyl)phosphane is sourced from PubChem (CID 175095744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).