O-methyl 4-(diethylamino)butanethioate

C9H19NOS — CID 157352133

IUPACO-methyl 4-(diethylamino)butanethioate
SMILESCCN(CC)CCCC(=S)OC
InChIInChI=1S/C9H19NOS/c1-4-10(5-2)8-6-7-9(12)11-3/h4-8H2,1-3H3
InChIKeyBUYPKEUGPPOWKG-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.08
Rot. Bonds6

About O-methyl 4-(diethylamino)butanethioate

O-methyl 4-(diethylamino)butanethioate (PubChem CID 157352133) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is O-methyl 4-(diethylamino)butanethioate.

Molecular Properties

Compound NameO-methyl 4-(diethylamino)butanethioate
PubChem CID157352133
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC NameO-methyl 4-(diethylamino)butanethioate
SMILESCCN(CC)CCCC(=S)OC
InChIInChI=1S/C9H19NOS/c1-4-10(5-2)8-6-7-9(12)11-3/h4-8H2,1-3H3
InChIKeyBUYPKEUGPPOWKG-UHFFFAOYSA-N
XLogP2.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-methyl 4-(diethylamino)butanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-methyl 4-(diethylamino)butanethioate?
The IUPAC name of O-methyl 4-(diethylamino)butanethioate (CID 157352133) is O-methyl 4-(diethylamino)butanethioate.
What is the SMILES notation for O-methyl 4-(diethylamino)butanethioate?
The canonical SMILES for O-methyl 4-(diethylamino)butanethioate is CCN(CC)CCCC(=S)OC.
What is the InChIKey of O-methyl 4-(diethylamino)butanethioate?
The InChIKey is BUYPKEUGPPOWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-4-10(5-2)8-6-7-9(12)11-3/h4-8H2,1-3H3.
What are the key properties of O-methyl 4-(diethylamino)butanethioate?
O-methyl 4-(diethylamino)butanethioate has a molecular weight of 189.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 4-(diethylamino)butanethioate is sourced from PubChem (CID 157352133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).