O-ethyl phenylsulfanylmethanethioate

C9H10OS2 — CID 14043862

IUPACO-ethyl phenylsulfanylmethanethioate
SMILESCCOC(=S)Sc1ccccc1
InChIInChI=1S/C9H10OS2/c1-2-10-9(11)12-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyLRDDKLRATLDJNJ-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.10
Rot. Bonds2

About O-ethyl phenylsulfanylmethanethioate

O-ethyl phenylsulfanylmethanethioate (PubChem CID 14043862) has the molecular formula C9H10OS2 and a molecular weight of 198.31 g/mol. Its IUPAC name is O-ethyl phenylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl phenylsulfanylmethanethioate
PubChem CID14043862
Molecular FormulaC9H10OS2
Molecular Weight198.31 g/mol
Exact Mass198.02
IUPAC NameO-ethyl phenylsulfanylmethanethioate
SMILESCCOC(=S)Sc1ccccc1
InChIInChI=1S/C9H10OS2/c1-2-10-9(11)12-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyLRDDKLRATLDJNJ-UHFFFAOYSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
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 O-ethyl phenylsulfanylmethanethioate?
The IUPAC name of O-ethyl phenylsulfanylmethanethioate (CID 14043862) is O-ethyl phenylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl phenylsulfanylmethanethioate?
The canonical SMILES for O-ethyl phenylsulfanylmethanethioate is CCOC(=S)Sc1ccccc1.
What is the InChIKey of O-ethyl phenylsulfanylmethanethioate?
The InChIKey is LRDDKLRATLDJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS2/c1-2-10-9(11)12-8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of O-ethyl phenylsulfanylmethanethioate?
O-ethyl phenylsulfanylmethanethioate has a molecular weight of 198.31 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl phenylsulfanylmethanethioate is sourced from PubChem (CID 14043862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).