hydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate

C7H9O3PS2 — CID 172739124

IUPAChydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate
SMILESC[s+]1cccc1CC(=S)P(=O)([O-])O
InChIInChI=1S/C7H9O3PS2/c1-13-4-2-3-6(13)5-7(12)11(8,9)10/h2-4H,5H2,1H3,(H-,8,9,10)
InChIKeyIVTICBJOLAQPNF-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.39
Rot. Bonds3

About hydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate

hydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate (PubChem CID 172739124) has the molecular formula C7H9O3PS2 and a molecular weight of 236.25 g/mol. Its IUPAC name is hydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate
PubChem CID172739124
Molecular FormulaC7H9O3PS2
Molecular Weight236.25 g/mol
Exact Mass235.97
IUPAC Namehydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate
SMILESC[s+]1cccc1CC(=S)P(=O)([O-])O
InChIInChI=1S/C7H9O3PS2/c1-13-4-2-3-6(13)5-7(12)11(8,9)10/h2-4H,5H2,1H3,(H-,8,9,10)
InChIKeyIVTICBJOLAQPNF-UHFFFAOYSA-N
XLogP1.39
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate?
The IUPAC name of hydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate (CID 172739124) is hydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate.
What is the SMILES notation for hydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate?
The canonical SMILES for hydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate is C[s+]1cccc1CC(=S)P(=O)([O-])O.
What is the InChIKey of hydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate?
The InChIKey is IVTICBJOLAQPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9O3PS2/c1-13-4-2-3-6(13)5-7(12)11(8,9)10/h2-4H,5H2,1H3,(H-,8,9,10).
What are the key properties of hydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate?
hydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate has a molecular weight of 236.25 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[2-(1-methylthiophen-1-ium-2-yl)ethanethioyl]phosphinate is sourced from PubChem (CID 172739124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).