bromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium

C11H17BrOPS+ — CID 102057301

IUPACbromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium
SMILESC[S+](Br)P(=O)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C11H17BrOPS/c1-11(2,3)14(13,15(4)12)10-8-6-5-7-9-10/h5-9H,1-4H3/q+1
InChIKeyLNXVDPCUSLGVKE-UHFFFAOYSA-N
MW308.20 g/mol
LogP3.95
Rot. Bonds2

About bromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium

bromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium (PubChem CID 102057301) has the molecular formula C11H17BrOPS+ and a molecular weight of 308.20 g/mol. Its IUPAC name is bromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium.

Molecular Properties

Compound Namebromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium
PubChem CID102057301
Molecular FormulaC11H17BrOPS+
Molecular Weight308.20 g/mol
Exact Mass306.99
IUPAC Namebromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium
SMILESC[S+](Br)P(=O)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C11H17BrOPS/c1-11(2,3)14(13,15(4)12)10-8-6-5-7-9-10/h5-9H,1-4H3/q+1
InChIKeyLNXVDPCUSLGVKE-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium?
The IUPAC name of bromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium (CID 102057301) is bromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium.
What is the SMILES notation for bromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium?
The canonical SMILES for bromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium is C[S+](Br)P(=O)(c1ccccc1)C(C)(C)C.
What is the InChIKey of bromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium?
The InChIKey is LNXVDPCUSLGVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrOPS/c1-11(2,3)14(13,15(4)12)10-8-6-5-7-9-10/h5-9H,1-4H3/q+1.
What are the key properties of bromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium?
bromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium has a molecular weight of 308.20 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[tert-butyl(phenyl)phosphoryl]-methylsulfanium is sourced from PubChem (CID 102057301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).