O-ethyl 3-(dimethylamino)propylsulfanylmethanethioate

C8H17NOS2 — CID 58599037

IUPACO-ethyl 3-(dimethylamino)propylsulfanylmethanethioate
SMILESCCOC(=S)SCCCN(C)C
InChIInChI=1S/C8H17NOS2/c1-4-10-8(11)12-7-5-6-9(2)3/h4-7H2,1-3H3
InChIKeyXVIVCBNKMCTWGT-UHFFFAOYSA-N
MW207.36 g/mol
LogP1.99
Rot. Bonds5

About O-ethyl 3-(dimethylamino)propylsulfanylmethanethioate

O-ethyl 3-(dimethylamino)propylsulfanylmethanethioate (PubChem CID 58599037) has the molecular formula C8H17NOS2 and a molecular weight of 207.36 g/mol. Its IUPAC name is O-ethyl 3-(dimethylamino)propylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 3-(dimethylamino)propylsulfanylmethanethioate
PubChem CID58599037
Molecular FormulaC8H17NOS2
Molecular Weight207.36 g/mol
Exact Mass207.08
IUPAC NameO-ethyl 3-(dimethylamino)propylsulfanylmethanethioate
SMILESCCOC(=S)SCCCN(C)C
InChIInChI=1S/C8H17NOS2/c1-4-10-8(11)12-7-5-6-9(2)3/h4-7H2,1-3H3
InChIKeyXVIVCBNKMCTWGT-UHFFFAOYSA-N
XLogP1.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 51.99
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 3-(dimethylamino)propylsulfanylmethanethioate?
The IUPAC name of O-ethyl 3-(dimethylamino)propylsulfanylmethanethioate (CID 58599037) is O-ethyl 3-(dimethylamino)propylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 3-(dimethylamino)propylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 3-(dimethylamino)propylsulfanylmethanethioate is CCOC(=S)SCCCN(C)C.
What is the InChIKey of O-ethyl 3-(dimethylamino)propylsulfanylmethanethioate?
The InChIKey is XVIVCBNKMCTWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS2/c1-4-10-8(11)12-7-5-6-9(2)3/h4-7H2,1-3H3.
What are the key properties of O-ethyl 3-(dimethylamino)propylsulfanylmethanethioate?
O-ethyl 3-(dimethylamino)propylsulfanylmethanethioate has a molecular weight of 207.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 3-(dimethylamino)propylsulfanylmethanethioate is sourced from PubChem (CID 58599037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).