S-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate

C10H17NO2S — CID 144639484

IUPACS-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate
SMILESC=C(C)CC(=O)NCCCSC(C)=O
InChIInChI=1S/C10H17NO2S/c1-8(2)7-10(13)11-5-4-6-14-9(3)12/h1,4-7H2,2-3H3,(H,11,13)
InChIKeyYCXGZTPNIAILSE-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.74
Rot. Bonds6

About S-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate

S-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate (PubChem CID 144639484) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is S-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate
PubChem CID144639484
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC NameS-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate
SMILESC=C(C)CC(=O)NCCCSC(C)=O
InChIInChI=1S/C10H17NO2S/c1-8(2)7-10(13)11-5-4-6-14-9(3)12/h1,4-7H2,2-3H3,(H,11,13)
InChIKeyYCXGZTPNIAILSE-UHFFFAOYSA-N
XLogP1.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate?
The IUPAC name of S-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate (CID 144639484) is S-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate.
What is the SMILES notation for S-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate?
The canonical SMILES for S-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate is C=C(C)CC(=O)NCCCSC(C)=O.
What is the InChIKey of S-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate?
The InChIKey is YCXGZTPNIAILSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-8(2)7-10(13)11-5-4-6-14-9(3)12/h1,4-7H2,2-3H3,(H,11,13).
What are the key properties of S-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate?
S-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate has a molecular weight of 215.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-methylbut-3-enoylamino)propyl] ethanethioate is sourced from PubChem (CID 144639484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).