S-ethyl 3-(2-methylpropanoylamino)propanethioate

C9H17NO2S — CID 22973201

IUPACS-ethyl 3-(2-methylpropanoylamino)propanethioate
SMILESCCSC(=O)CCNC(=O)C(C)C
InChIInChI=1S/C9H17NO2S/c1-4-13-8(11)5-6-10-9(12)7(2)3/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeyANZUFPSPIQMQIO-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.43
Rot. Bonds5

About S-ethyl 3-(2-methylpropanoylamino)propanethioate

S-ethyl 3-(2-methylpropanoylamino)propanethioate (PubChem CID 22973201) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is S-ethyl 3-(2-methylpropanoylamino)propanethioate.

Molecular Properties

Compound NameS-ethyl 3-(2-methylpropanoylamino)propanethioate
PubChem CID22973201
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameS-ethyl 3-(2-methylpropanoylamino)propanethioate
SMILESCCSC(=O)CCNC(=O)C(C)C
InChIInChI=1S/C9H17NO2S/c1-4-13-8(11)5-6-10-9(12)7(2)3/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeyANZUFPSPIQMQIO-UHFFFAOYSA-N
XLogP1.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-(2-methylpropanoylamino)propanethioate?
The IUPAC name of S-ethyl 3-(2-methylpropanoylamino)propanethioate (CID 22973201) is S-ethyl 3-(2-methylpropanoylamino)propanethioate.
What is the SMILES notation for S-ethyl 3-(2-methylpropanoylamino)propanethioate?
The canonical SMILES for S-ethyl 3-(2-methylpropanoylamino)propanethioate is CCSC(=O)CCNC(=O)C(C)C.
What is the InChIKey of S-ethyl 3-(2-methylpropanoylamino)propanethioate?
The InChIKey is ANZUFPSPIQMQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-4-13-8(11)5-6-10-9(12)7(2)3/h7H,4-6H2,1-3H3,(H,10,12).
What are the key properties of S-ethyl 3-(2-methylpropanoylamino)propanethioate?
S-ethyl 3-(2-methylpropanoylamino)propanethioate has a molecular weight of 203.31 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-(2-methylpropanoylamino)propanethioate is sourced from PubChem (CID 22973201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).