(E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide

C10H17NO3S — CID 126677668

IUPAC(E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide
SMILESCC(=O)CNC(=O)CC(O)/C=C/CCS
InChIInChI=1S/C10H17NO3S/c1-8(12)7-11-10(14)6-9(13)4-2-3-5-15/h2,4,9,13,15H,3,5-7H2,1H3,(H,11,14)/b4-2+
InChIKeyKZSMZBJYVILEFE-DUXPYHPUSA-N
MW231.32 g/mol
LogP0.32
Rot. Bonds7

About (E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide

(E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide (PubChem CID 126677668) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is (E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide.

Molecular Properties

Compound Name(E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide
PubChem CID126677668
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name(E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide
SMILESCC(=O)CNC(=O)CC(O)/C=C/CCS
InChIInChI=1S/C10H17NO3S/c1-8(12)7-11-10(14)6-9(13)4-2-3-5-15/h2,4,9,13,15H,3,5-7H2,1H3,(H,11,14)/b4-2+
InChIKeyKZSMZBJYVILEFE-DUXPYHPUSA-N
XLogP0.32
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide?
The IUPAC name of (E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide (CID 126677668) is (E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide.
What is the SMILES notation for (E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide?
The canonical SMILES for (E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide is CC(=O)CNC(=O)CC(O)/C=C/CCS.
What is the InChIKey of (E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide?
The InChIKey is KZSMZBJYVILEFE-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-8(12)7-11-10(14)6-9(13)4-2-3-5-15/h2,4,9,13,15H,3,5-7H2,1H3,(H,11,14)/b4-2+.
What are the key properties of (E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide?
(E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide has a molecular weight of 231.32 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-N-(2-oxopropyl)-7-sulfanylhept-4-enamide is sourced from PubChem (CID 126677668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).