phenyl 3-hydroxybutanedithioate

C10H12OS2 — CID 15083823

IUPACphenyl 3-hydroxybutanedithioate
SMILESCC(O)CC(=S)Sc1ccccc1
InChIInChI=1S/C10H12OS2/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3
InChIKeyNUQAXZVZKJUCNJ-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.88
Rot. Bonds3

About phenyl 3-hydroxybutanedithioate

phenyl 3-hydroxybutanedithioate (PubChem CID 15083823) has the molecular formula C10H12OS2 and a molecular weight of 212.34 g/mol. Its IUPAC name is phenyl 3-hydroxybutanedithioate.

Molecular Properties

Compound Namephenyl 3-hydroxybutanedithioate
PubChem CID15083823
Molecular FormulaC10H12OS2
Molecular Weight212.34 g/mol
Exact Mass212.03
IUPAC Namephenyl 3-hydroxybutanedithioate
SMILESCC(O)CC(=S)Sc1ccccc1
InChIInChI=1S/C10H12OS2/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3
InChIKeyNUQAXZVZKJUCNJ-UHFFFAOYSA-N
XLogP2.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-hydroxybutanedithioate?
The IUPAC name of phenyl 3-hydroxybutanedithioate (CID 15083823) is phenyl 3-hydroxybutanedithioate.
What is the SMILES notation for phenyl 3-hydroxybutanedithioate?
The canonical SMILES for phenyl 3-hydroxybutanedithioate is CC(O)CC(=S)Sc1ccccc1.
What is the InChIKey of phenyl 3-hydroxybutanedithioate?
The InChIKey is NUQAXZVZKJUCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS2/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3.
What are the key properties of phenyl 3-hydroxybutanedithioate?
phenyl 3-hydroxybutanedithioate has a molecular weight of 212.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-hydroxybutanedithioate is sourced from PubChem (CID 15083823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).