S-ethyl 4-(ethoxycarbonylamino)butanethioate

C9H17NO3S — CID 54066959

IUPACS-ethyl 4-(ethoxycarbonylamino)butanethioate
SMILESCCOC(=O)NCCCC(=O)SCC
InChIInChI=1S/C9H17NO3S/c1-3-13-9(12)10-7-5-6-8(11)14-4-2/h3-7H2,1-2H3,(H,10,12)
InChIKeyMDQYFNCIUKHZEW-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.79
Rot. Bonds6

About S-ethyl 4-(ethoxycarbonylamino)butanethioate

S-ethyl 4-(ethoxycarbonylamino)butanethioate (PubChem CID 54066959) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is S-ethyl 4-(ethoxycarbonylamino)butanethioate.

Molecular Properties

Compound NameS-ethyl 4-(ethoxycarbonylamino)butanethioate
PubChem CID54066959
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC NameS-ethyl 4-(ethoxycarbonylamino)butanethioate
SMILESCCOC(=O)NCCCC(=O)SCC
InChIInChI=1S/C9H17NO3S/c1-3-13-9(12)10-7-5-6-8(11)14-4-2/h3-7H2,1-2H3,(H,10,12)
InChIKeyMDQYFNCIUKHZEW-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 4-(ethoxycarbonylamino)butanethioate?
The IUPAC name of S-ethyl 4-(ethoxycarbonylamino)butanethioate (CID 54066959) is S-ethyl 4-(ethoxycarbonylamino)butanethioate.
What is the SMILES notation for S-ethyl 4-(ethoxycarbonylamino)butanethioate?
The canonical SMILES for S-ethyl 4-(ethoxycarbonylamino)butanethioate is CCOC(=O)NCCCC(=O)SCC.
What is the InChIKey of S-ethyl 4-(ethoxycarbonylamino)butanethioate?
The InChIKey is MDQYFNCIUKHZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-13-9(12)10-7-5-6-8(11)14-4-2/h3-7H2,1-2H3,(H,10,12).
What are the key properties of S-ethyl 4-(ethoxycarbonylamino)butanethioate?
S-ethyl 4-(ethoxycarbonylamino)butanethioate has a molecular weight of 219.31 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 4-(ethoxycarbonylamino)butanethioate is sourced from PubChem (CID 54066959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).