O-ethyl [cyano(phenyl)methyl]sulfanylmethanethioate

C11H11NOS2 — CID 58856302

IUPACO-ethyl [cyano(phenyl)methyl]sulfanylmethanethioate
SMILESCCOC(=S)SC(C#N)c1ccccc1
InChIInChI=1S/C11H11NOS2/c1-2-13-11(14)15-10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKeyTVDIEBMXWXNXLG-UHFFFAOYSA-N
MW237.35 g/mol
LogP3.31
Rot. Bonds3

About O-ethyl [cyano(phenyl)methyl]sulfanylmethanethioate

O-ethyl [cyano(phenyl)methyl]sulfanylmethanethioate (PubChem CID 58856302) has the molecular formula C11H11NOS2 and a molecular weight of 237.35 g/mol. Its IUPAC name is O-ethyl [cyano(phenyl)methyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [cyano(phenyl)methyl]sulfanylmethanethioate
PubChem CID58856302
Molecular FormulaC11H11NOS2
Molecular Weight237.35 g/mol
Exact Mass237.03
IUPAC NameO-ethyl [cyano(phenyl)methyl]sulfanylmethanethioate
SMILESCCOC(=S)SC(C#N)c1ccccc1
InChIInChI=1S/C11H11NOS2/c1-2-13-11(14)15-10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKeyTVDIEBMXWXNXLG-UHFFFAOYSA-N
XLogP3.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [cyano(phenyl)methyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [cyano(phenyl)methyl]sulfanylmethanethioate (CID 58856302) is O-ethyl [cyano(phenyl)methyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [cyano(phenyl)methyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [cyano(phenyl)methyl]sulfanylmethanethioate is CCOC(=S)SC(C#N)c1ccccc1.
What is the InChIKey of O-ethyl [cyano(phenyl)methyl]sulfanylmethanethioate?
The InChIKey is TVDIEBMXWXNXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS2/c1-2-13-11(14)15-10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3.
What are the key properties of O-ethyl [cyano(phenyl)methyl]sulfanylmethanethioate?
O-ethyl [cyano(phenyl)methyl]sulfanylmethanethioate has a molecular weight of 237.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [cyano(phenyl)methyl]sulfanylmethanethioate is sourced from PubChem (CID 58856302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).