N-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide

C11H17NO2S — CID 158950798

IUPACN-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide
SMILESC=CC(=O)CCCSCCNC(=O)C=C
InChIInChI=1S/C11H17NO2S/c1-3-10(13)6-5-8-15-9-7-12-11(14)4-2/h3-4H,1-2,5-9H2,(H,12,14)
InChIKeyJLKBFCADJZCVDU-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.56
Rot. Bonds9

About N-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide

N-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide (PubChem CID 158950798) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is N-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide
PubChem CID158950798
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC NameN-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide
SMILESC=CC(=O)CCCSCCNC(=O)C=C
InChIInChI=1S/C11H17NO2S/c1-3-10(13)6-5-8-15-9-7-12-11(14)4-2/h3-4H,1-2,5-9H2,(H,12,14)
InChIKeyJLKBFCADJZCVDU-UHFFFAOYSA-N
XLogP1.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-Oxooct-4-enoyl-S-N-acetyl cysteamine
CID 56603553
N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
CID 58570202
N-[2-[(E)-4-(4-oxohex-5-enylsulfanyl)but-2-enyl]sulfanylethyl]prop-2-enamide
CID 160150684
S-(2-acetamidoethyl) nona-3,4-dienethioate
CID 10264354
S-(2-acetamidoethyl) deca-3,4-dienethioate
CID 10445806
N-[4-oxo-2-(propan-2-ylsulfanylmethyl)hex-5-enyl]prop-2-enamide
CID 157866318
N-[2-(tert-butylsulfanylmethyl)-4-oxohex-5-enyl]prop-2-enamide
CID 157866319

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide?
The IUPAC name of N-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide (CID 158950798) is N-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide?
The canonical SMILES for N-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide is C=CC(=O)CCCSCCNC(=O)C=C.
What is the InChIKey of N-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide?
The InChIKey is JLKBFCADJZCVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-3-10(13)6-5-8-15-9-7-12-11(14)4-2/h3-4H,1-2,5-9H2,(H,12,14).
What are the key properties of N-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide?
N-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide has a molecular weight of 227.33 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide is sourced from PubChem (CID 158950798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).