(4-bromothiophen-2-yl)methyl-triphenylphosphanium

C23H19BrPS+ — CID 87300474

IUPAC(4-bromothiophen-2-yl)methyl-triphenylphosphanium
SMILESBrc1csc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H19BrPS/c24-19-16-23(26-18-19)17-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-16,18H,17H2/q+1
InChIKeySZWVMUBHNSBCTM-UHFFFAOYSA-N
MW438.35 g/mol
LogP6.00
Rot. Bonds5

About (4-bromothiophen-2-yl)methyl-triphenylphosphanium

(4-bromothiophen-2-yl)methyl-triphenylphosphanium (PubChem CID 87300474) has the molecular formula C23H19BrPS+ and a molecular weight of 438.35 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)methyl-triphenylphosphanium
PubChem CID87300474
Molecular FormulaC23H19BrPS+
Molecular Weight438.35 g/mol
Exact Mass437.01
IUPAC Name(4-bromothiophen-2-yl)methyl-triphenylphosphanium
SMILESBrc1csc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H19BrPS/c24-19-16-23(26-18-19)17-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-16,18H,17H2/q+1
InChIKeySZWVMUBHNSBCTM-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.35
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromothiophen-2-yl)-3-phenylbutan-2-ol
CID 65149345
N-[(4-bromothiophen-2-yl)methyl]-1-phenylpropan-2-amine
CID 63010902
4-bromo-2-[3-bromo-2-(2-fluorophenyl)propyl]thiophene
CID 79454073
N-benzyl-N-[(4-bromothiophen-2-yl)methyl]propan-2-amine
CID 63464320
2-(benzylsulfanylmethyl)-4-bromothiophene
CID 55220268
N-[(4-bromothiophen-2-yl)methyl]-1-phenylmethanamine
CID 4792507
N-[3-(4-bromothiophen-2-yl)-2-phenylpropyl]-2-methylpropan-1-amine
CID 65429324
4-(4-bromothiophen-2-yl)-1-phenylbutan-1-ol
CID 64513517
2-benzyl-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)propan-1-amine
CID 63496906
3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one
CID 116552547
3-(4-bromothiophen-2-yl)-1-methoxy-1-phenylpropan-2-ol
CID 116756868
2-(4-bromothiophen-2-yl)-1-quinolin-2-ylethanamine
CID 63222511

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)methyl-triphenylphosphanium?
The IUPAC name of (4-bromothiophen-2-yl)methyl-triphenylphosphanium (CID 87300474) is (4-bromothiophen-2-yl)methyl-triphenylphosphanium.
What is the SMILES notation for (4-bromothiophen-2-yl)methyl-triphenylphosphanium?
The canonical SMILES for (4-bromothiophen-2-yl)methyl-triphenylphosphanium is Brc1csc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (4-bromothiophen-2-yl)methyl-triphenylphosphanium?
The InChIKey is SZWVMUBHNSBCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrPS/c24-19-16-23(26-18-19)17-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-16,18H,17H2/q+1.
What are the key properties of (4-bromothiophen-2-yl)methyl-triphenylphosphanium?
(4-bromothiophen-2-yl)methyl-triphenylphosphanium has a molecular weight of 438.35 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)methyl-triphenylphosphanium is sourced from PubChem (CID 87300474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).