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

C11H17NO2S2 — CID 58570202

IUPACN-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
SMILESC=CC(=O)CCCSSCCNC(=O)C=C
InChIInChI=1S/C11H17NO2S2/c1-3-10(13)6-5-8-15-16-9-7-12-11(14)4-2/h3-4H,1-2,5-9H2,(H,12,14)
InChIKeyBHWGESVPCZEOQR-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.21
Rot. Bonds10

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

N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide (PubChem CID 58570202) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
PubChem CID58570202
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC NameN-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
SMILESC=CC(=O)CCCSSCCNC(=O)C=C
InChIInChI=1S/C11H17NO2S2/c1-3-10(13)6-5-8-15-16-9-7-12-11(14)4-2/h3-4H,1-2,5-9H2,(H,12,14)
InChIKeyBHWGESVPCZEOQR-UHFFFAOYSA-N
XLogP2.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(2-oxobut-3-enylamino)ethyldisulfanyl]ethyl]prop-2-enamide
CID 129156440
N-[3-[2-(2-oxobut-3-enylamino)ethyldisulfanyl]propyl]prop-2-enamide
CID 130279808
N-(3-oxo-2-sulfanylpent-4-enyl)prop-2-enamide
CID 140359163
N-[2-(4-oxohex-5-enylsulfanyl)ethyl]prop-2-enamide
CID 158950798
N-[2-[(E)-4-(4-oxohex-5-enylsulfanyl)but-2-enyl]sulfanylethyl]prop-2-enamide
CID 160150684

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide?
The IUPAC name of N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide (CID 58570202) is N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide?
The canonical SMILES for N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide is C=CC(=O)CCCSSCCNC(=O)C=C.
What is the InChIKey of N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide?
The InChIKey is BHWGESVPCZEOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-3-10(13)6-5-8-15-16-9-7-12-11(14)4-2/h3-4H,1-2,5-9H2,(H,12,14).
What are the key properties of N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide?
N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide has a molecular weight of 259.40 g/mol, XLogP of 2.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide is sourced from PubChem (CID 58570202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).