2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol

C26H24BrPS — CID 139696816

IUPAC2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol
SMILESCc1ccc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c(S)c1
InChIInChI=1S/C26H24BrPS/c1-21-17-18-22(26(29)19-21)20-28(27,23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-19,29H,20H2,1H3
InChIKeyLWSVJBNHXPHUGR-UHFFFAOYSA-N
MW479.42 g/mol
LogP6.62
Rot. Bonds5

About 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol

2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol (PubChem CID 139696816) has the molecular formula C26H24BrPS and a molecular weight of 479.42 g/mol. Its IUPAC name is 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol.

Molecular Properties

Compound Name2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol
PubChem CID139696816
Molecular FormulaC26H24BrPS
Molecular Weight479.42 g/mol
Exact Mass478.05
IUPAC Name2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol
SMILESCc1ccc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c(S)c1
InChIInChI=1S/C26H24BrPS/c1-21-17-18-22(26(29)19-21)20-28(27,23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-19,29H,20H2,1H3
InChIKeyLWSVJBNHXPHUGR-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol?
The IUPAC name of 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol (CID 139696816) is 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol.
What is the SMILES notation for 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol?
The canonical SMILES for 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol is Cc1ccc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c(S)c1.
What is the InChIKey of 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol?
The InChIKey is LWSVJBNHXPHUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrPS/c1-21-17-18-22(26(29)19-21)20-28(27,23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-19,29H,20H2,1H3.
What are the key properties of 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol?
2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol has a molecular weight of 479.42 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol is sourced from PubChem (CID 139696816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).