2-phenylethanethioate;rubidium(1+)

C8H7ORbS — CID 177366223

IUPAC2-phenylethanethioate;rubidium(1+)
SMILESO=C([S-])Cc1ccccc1.[Rb+]
InChIInChI=1S/C8H8OS.Rb/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
InChIKeyZBMZLOKTSNQKJL-UHFFFAOYSA-M
MW236.68 g/mol
LogP-1.69
Rot. Bonds2

About 2-phenylethanethioate;rubidium(1+)

2-phenylethanethioate;rubidium(1+) (PubChem CID 177366223) has the molecular formula C8H7ORbS and a molecular weight of 236.68 g/mol. Its IUPAC name is 2-phenylethanethioate;rubidium(1+).

Molecular Properties

Compound Name2-phenylethanethioate;rubidium(1+)
PubChem CID177366223
Molecular FormulaC8H7ORbS
Molecular Weight236.68 g/mol
Exact Mass235.93
IUPAC Name2-phenylethanethioate;rubidium(1+)
SMILESO=C([S-])Cc1ccccc1.[Rb+]
InChIInChI=1S/C8H8OS.Rb/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
InChIKeyZBMZLOKTSNQKJL-UHFFFAOYSA-M
XLogP-1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethanethioate;rubidium(1+)?
The IUPAC name of 2-phenylethanethioate;rubidium(1+) (CID 177366223) is 2-phenylethanethioate;rubidium(1+).
What is the SMILES notation for 2-phenylethanethioate;rubidium(1+)?
The canonical SMILES for 2-phenylethanethioate;rubidium(1+) is O=C([S-])Cc1ccccc1.[Rb+].
What is the InChIKey of 2-phenylethanethioate;rubidium(1+)?
The InChIKey is ZBMZLOKTSNQKJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8OS.Rb/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1.
What are the key properties of 2-phenylethanethioate;rubidium(1+)?
2-phenylethanethioate;rubidium(1+) has a molecular weight of 236.68 g/mol, XLogP of -1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethanethioate;rubidium(1+) is sourced from PubChem (CID 177366223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).