(N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium

C14H15NOPS2+ — CID 173023374

IUPAC(N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium
SMILESCOc1ccc(N(Cc2ccccc2)[P+](=S)S)cc1
InChIInChI=1S/C14H14NOPS2/c1-16-14-9-7-13(8-10-14)15(17(18)19)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/p+1
InChIKeyAEDDKFBOQYYALF-UHFFFAOYSA-O
MW308.39 g/mol
LogP4.41
Rot. Bonds5

About (N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium

(N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium (PubChem CID 173023374) has the molecular formula C14H15NOPS2+ and a molecular weight of 308.39 g/mol. Its IUPAC name is (N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium.

Molecular Properties

Compound Name(N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium
PubChem CID173023374
Molecular FormulaC14H15NOPS2+
Molecular Weight308.39 g/mol
Exact Mass308.03
IUPAC Name(N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium
SMILESCOc1ccc(N(Cc2ccccc2)[P+](=S)S)cc1
InChIInChI=1S/C14H14NOPS2/c1-16-14-9-7-13(8-10-14)15(17(18)19)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/p+1
InChIKeyAEDDKFBOQYYALF-UHFFFAOYSA-O
XLogP4.41
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium?
The IUPAC name of (N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium (CID 173023374) is (N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium.
What is the SMILES notation for (N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium?
The canonical SMILES for (N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium is COc1ccc(N(Cc2ccccc2)[P+](=S)S)cc1.
What is the InChIKey of (N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium?
The InChIKey is AEDDKFBOQYYALF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14NOPS2/c1-16-14-9-7-13(8-10-14)15(17(18)19)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/p+1.
What are the key properties of (N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium?
(N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium has a molecular weight of 308.39 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (N-benzyl-4-methoxyanilino)-sulfanyl-sulfanylidenephosphanium is sourced from PubChem (CID 173023374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).