(5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium

C14H21O2S+ — CID 102500170

IUPAC(5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium
SMILESCOC(=O)CCCC(c1ccccc1)[S+](C)C
InChIInChI=1S/C14H21O2S/c1-16-14(15)11-7-10-13(17(2)3)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3/q+1
InChIKeyVKXKPSKJPBZGQX-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.95
Rot. Bonds6

About (5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium

(5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium (PubChem CID 102500170) has the molecular formula C14H21O2S+ and a molecular weight of 253.39 g/mol. Its IUPAC name is (5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium.

Molecular Properties

Compound Name(5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium
PubChem CID102500170
Molecular FormulaC14H21O2S+
Molecular Weight253.39 g/mol
Exact Mass253.13
IUPAC Name(5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium
SMILESCOC(=O)CCCC(c1ccccc1)[S+](C)C
InChIInChI=1S/C14H21O2S/c1-16-14(15)11-7-10-13(17(2)3)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3/q+1
InChIKeyVKXKPSKJPBZGQX-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium?
The IUPAC name of (5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium (CID 102500170) is (5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium.
What is the SMILES notation for (5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium?
The canonical SMILES for (5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium is COC(=O)CCCC(c1ccccc1)[S+](C)C.
What is the InChIKey of (5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium?
The InChIKey is VKXKPSKJPBZGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O2S/c1-16-14(15)11-7-10-13(17(2)3)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3/q+1.
What are the key properties of (5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium?
(5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium has a molecular weight of 253.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium is sourced from PubChem (CID 102500170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).