(2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium

C7H14FOS+ — CID 176697763

IUPAC(2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium
SMILESCC(C)(C)C(=O)C(F)C[SH2+]
InChIInChI=1S/C7H13FOS/c1-7(2,3)6(9)5(8)4-10/h5,10H,4H2,1-3H3/p+1
InChIKeyWLSRYZLOHICZQV-UHFFFAOYSA-O
MW165.25 g/mol
LogP0.95
Rot. Bonds2

About (2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium

(2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium (PubChem CID 176697763) has the molecular formula C7H14FOS+ and a molecular weight of 165.25 g/mol. Its IUPAC name is (2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium.

Molecular Properties

Compound Name(2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium
PubChem CID176697763
Molecular FormulaC7H14FOS+
Molecular Weight165.25 g/mol
Exact Mass165.07
IUPAC Name(2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium
SMILESCC(C)(C)C(=O)C(F)C[SH2+]
InChIInChI=1S/C7H13FOS/c1-7(2,3)6(9)5(8)4-10/h5,10H,4H2,1-3H3/p+1
InChIKeyWLSRYZLOHICZQV-UHFFFAOYSA-O
XLogP0.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
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 (2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium?
The IUPAC name of (2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium (CID 176697763) is (2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium.
What is the SMILES notation for (2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium?
The canonical SMILES for (2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium is CC(C)(C)C(=O)C(F)C[SH2+].
What is the InChIKey of (2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium?
The InChIKey is WLSRYZLOHICZQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13FOS/c1-7(2,3)6(9)5(8)4-10/h5,10H,4H2,1-3H3/p+1.
What are the key properties of (2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium?
(2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium has a molecular weight of 165.25 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4,4-dimethyl-3-oxopentyl)sulfanium is sourced from PubChem (CID 176697763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).