(3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane

C21H17OPS — CID 167440379

IUPAC(3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane
SMILESCc1c(OP(c2ccccc2)c2ccccc2)sc2ccccc12
InChIInChI=1S/C21H17OPS/c1-16-19-14-8-9-15-20(19)24-21(16)22-23(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3
InChIKeyMDGUNJCLPZHFHG-UHFFFAOYSA-N
MW348.41 g/mol
LogP5.64
Rot. Bonds4

About (3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane

(3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane (PubChem CID 167440379) has the molecular formula C21H17OPS and a molecular weight of 348.41 g/mol. Its IUPAC name is (3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane.

Molecular Properties

Compound Name(3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane
PubChem CID167440379
Molecular FormulaC21H17OPS
Molecular Weight348.41 g/mol
Exact Mass348.07
IUPAC Name(3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane
SMILESCc1c(OP(c2ccccc2)c2ccccc2)sc2ccccc12
InChIInChI=1S/C21H17OPS/c1-16-19-14-8-9-15-20(19)24-21(16)22-23(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3
InChIKeyMDGUNJCLPZHFHG-UHFFFAOYSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane?
The IUPAC name of (3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane (CID 167440379) is (3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane.
What is the SMILES notation for (3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane?
The canonical SMILES for (3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane is Cc1c(OP(c2ccccc2)c2ccccc2)sc2ccccc12.
What is the InChIKey of (3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane?
The InChIKey is MDGUNJCLPZHFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17OPS/c1-16-19-14-8-9-15-20(19)24-21(16)22-23(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3.
What are the key properties of (3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane?
(3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane has a molecular weight of 348.41 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzothiophen-2-yl)oxy-diphenylphosphane is sourced from PubChem (CID 167440379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).