O-ethyl 2-cyanoethylsulfanylmethanethioate

C6H9NOS2 — CID 175182794

IUPACO-ethyl 2-cyanoethylsulfanylmethanethioate
SMILESCCOC(=S)SCCC#N
InChIInChI=1S/C6H9NOS2/c1-2-8-6(9)10-5-3-4-7/h2-3,5H2,1H3
InChIKeyDWTYOQYPXAYNMV-UHFFFAOYSA-N
MW175.28 g/mol
LogP1.95
Rot. Bonds3

About O-ethyl 2-cyanoethylsulfanylmethanethioate

O-ethyl 2-cyanoethylsulfanylmethanethioate (PubChem CID 175182794) has the molecular formula C6H9NOS2 and a molecular weight of 175.28 g/mol. Its IUPAC name is O-ethyl 2-cyanoethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 2-cyanoethylsulfanylmethanethioate
PubChem CID175182794
Molecular FormulaC6H9NOS2
Molecular Weight175.28 g/mol
Exact Mass175.01
IUPAC NameO-ethyl 2-cyanoethylsulfanylmethanethioate
SMILESCCOC(=S)SCCC#N
InChIInChI=1S/C6H9NOS2/c1-2-8-6(9)10-5-3-4-7/h2-3,5H2,1H3
InChIKeyDWTYOQYPXAYNMV-UHFFFAOYSA-N
XLogP1.95
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-cyanoethylsulfanylmethanethioate?
The IUPAC name of O-ethyl 2-cyanoethylsulfanylmethanethioate (CID 175182794) is O-ethyl 2-cyanoethylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 2-cyanoethylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 2-cyanoethylsulfanylmethanethioate is CCOC(=S)SCCC#N.
What is the InChIKey of O-ethyl 2-cyanoethylsulfanylmethanethioate?
The InChIKey is DWTYOQYPXAYNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS2/c1-2-8-6(9)10-5-3-4-7/h2-3,5H2,1H3.
What are the key properties of O-ethyl 2-cyanoethylsulfanylmethanethioate?
O-ethyl 2-cyanoethylsulfanylmethanethioate has a molecular weight of 175.28 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-cyanoethylsulfanylmethanethioate is sourced from PubChem (CID 175182794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).