S-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate

C12H19NO3S — CID 56603553

IUPACS-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate
SMILESCCC/C=C/C(=O)CC(=O)SCCNC(C)=O
InChIInChI=1S/C12H19NO3S/c1-3-4-5-6-11(15)9-12(16)17-8-7-13-10(2)14/h5-6H,3-4,7-9H2,1-2H3,(H,13,14)/b6-5+
InChIKeyUPKMFIHQIFVXTM-AATRIKPKSA-N
MW257.35 g/mol
LogP1.70
Rot. Bonds8

About S-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate

S-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate (PubChem CID 56603553) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is S-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate
PubChem CID56603553
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameS-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate
SMILESCCC/C=C/C(=O)CC(=O)SCCNC(C)=O
InChIInChI=1S/C12H19NO3S/c1-3-4-5-6-11(15)9-12(16)17-8-7-13-10(2)14/h5-6H,3-4,7-9H2,1-2H3,(H,13,14)/b6-5+
InChIKeyUPKMFIHQIFVXTM-AATRIKPKSA-N
XLogP1.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate?
The IUPAC name of S-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate (CID 56603553) is S-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate.
What is the SMILES notation for S-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate?
The canonical SMILES for S-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate is CCC/C=C/C(=O)CC(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate?
The InChIKey is UPKMFIHQIFVXTM-AATRIKPKSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-4-5-6-11(15)9-12(16)17-8-7-13-10(2)14/h5-6H,3-4,7-9H2,1-2H3,(H,13,14)/b6-5+.
What are the key properties of S-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate?
S-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate has a molecular weight of 257.35 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) (E)-3-oxooct-4-enethioate is sourced from PubChem (CID 56603553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).