ethyl 4-thionitrosobutanoate

C6H11NO2S — CID 59463469

IUPACethyl 4-thionitrosobutanoate
SMILESCCOC(=O)CCCN=S
InChIInChI=1S/C6H11NO2S/c1-2-9-6(8)4-3-5-7-10/h2-5H2,1H3
InChIKeyMLIAPKSMUGKGEI-UHFFFAOYSA-N
MW161.23 g/mol
LogP1.06
Rot. Bonds5

About ethyl 4-thionitrosobutanoate

ethyl 4-thionitrosobutanoate (PubChem CID 59463469) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is ethyl 4-thionitrosobutanoate.

Molecular Properties

Compound Nameethyl 4-thionitrosobutanoate
PubChem CID59463469
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Nameethyl 4-thionitrosobutanoate
SMILESCCOC(=O)CCCN=S
InChIInChI=1S/C6H11NO2S/c1-2-9-6(8)4-3-5-7-10/h2-5H2,1H3
InChIKeyMLIAPKSMUGKGEI-UHFFFAOYSA-N
XLogP1.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-thionitrosobutanoate 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 ethyl 4-thionitrosobutanoate?
The IUPAC name of ethyl 4-thionitrosobutanoate (CID 59463469) is ethyl 4-thionitrosobutanoate.
What is the SMILES notation for ethyl 4-thionitrosobutanoate?
The canonical SMILES for ethyl 4-thionitrosobutanoate is CCOC(=O)CCCN=S.
What is the InChIKey of ethyl 4-thionitrosobutanoate?
The InChIKey is MLIAPKSMUGKGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-2-9-6(8)4-3-5-7-10/h2-5H2,1H3.
What are the key properties of ethyl 4-thionitrosobutanoate?
ethyl 4-thionitrosobutanoate has a molecular weight of 161.23 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-thionitrosobutanoate is sourced from PubChem (CID 59463469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).