bis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane

C21H23PS — CID 175478791

IUPACbis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)c2ccsc2C(C)C)cc1
InChIInChI=1S/C21H23PS/c1-15(2)21-20(13-14-23-21)22(18-9-5-16(3)6-10-18)19-11-7-17(4)8-12-19/h5-15H,1-4H3
InChIKeyZYPGEEORDZEDNP-UHFFFAOYSA-N
MW338.46 g/mol
LogP5.25
Rot. Bonds4

About bis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane

bis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane (PubChem CID 175478791) has the molecular formula C21H23PS and a molecular weight of 338.46 g/mol. Its IUPAC name is bis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane.

Molecular Properties

Compound Namebis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane
PubChem CID175478791
Molecular FormulaC21H23PS
Molecular Weight338.46 g/mol
Exact Mass338.13
IUPAC Namebis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)c2ccsc2C(C)C)cc1
InChIInChI=1S/C21H23PS/c1-15(2)21-20(13-14-23-21)22(18-9-5-16(3)6-10-18)19-11-7-17(4)8-12-19/h5-15H,1-4H3
InChIKeyZYPGEEORDZEDNP-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane?
The IUPAC name of bis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane (CID 175478791) is bis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane.
What is the SMILES notation for bis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane?
The canonical SMILES for bis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane is Cc1ccc(P(c2ccc(C)cc2)c2ccsc2C(C)C)cc1.
What is the InChIKey of bis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane?
The InChIKey is ZYPGEEORDZEDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23PS/c1-15(2)21-20(13-14-23-21)22(18-9-5-16(3)6-10-18)19-11-7-17(4)8-12-19/h5-15H,1-4H3.
What are the key properties of bis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane?
bis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane has a molecular weight of 338.46 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-(2-propan-2-ylthiophen-3-yl)phosphane is sourced from PubChem (CID 175478791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).