(3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium

C15H25O3S2+ — CID 172824929

IUPAC(3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
SMILESCC(C)(C)c1cc(C[S+]=S(=O)(O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C15H24O3S2/c1-14(2,3)12-7-11(10-19-20(16,17)18)8-13(9-12)15(4,5)6/h7-9H,10H2,1-6H3,(H-,16,17,18)/p+1
InChIKeyUSPOWEQIDCEHLM-UHFFFAOYSA-O
MW317.50 g/mol
LogP4.01
Rot. Bonds2

About (3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium

(3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium (PubChem CID 172824929) has the molecular formula C15H25O3S2+ and a molecular weight of 317.50 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
PubChem CID172824929
Molecular FormulaC15H25O3S2+
Molecular Weight317.50 g/mol
Exact Mass317.12
IUPAC Name(3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
SMILESCC(C)(C)c1cc(C[S+]=S(=O)(O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C15H24O3S2/c1-14(2,3)12-7-11(10-19-20(16,17)18)8-13(9-12)15(4,5)6/h7-9H,10H2,1-6H3,(H-,16,17,18)/p+1
InChIKeyUSPOWEQIDCEHLM-UHFFFAOYSA-O
XLogP4.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
The IUPAC name of (3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium (CID 172824929) is (3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium.
What is the SMILES notation for (3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
The canonical SMILES for (3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium is CC(C)(C)c1cc(C[S+]=S(=O)(O)O)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
The InChIKey is USPOWEQIDCEHLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24O3S2/c1-14(2,3)12-7-11(10-19-20(16,17)18)8-13(9-12)15(4,5)6/h7-9H,10H2,1-6H3,(H-,16,17,18)/p+1.
What are the key properties of (3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
(3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium has a molecular weight of 317.50 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium is sourced from PubChem (CID 172824929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).