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

2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
CID 159018116
3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid
CID 86146383
N-[2-[(prop-2-enoylamino)disulfanyl]ethyl]prop-2-enamide
CID 163682413
N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide
CID 160690199
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N'-[2-[2-(2-prop-2-enoylhydrazinyl)ethyldisulfanyl]ethyl]prop-2-enehydrazide
CID 175905331
1,3-bis(4-oxohex-5-enyl)urea
CID 162231013
N-(2-ethylsulfanylethyl)prop-2-enamide
CID 54468890
N-(2-prop-2-ynylsulfanylethyl)prop-2-enamide
CID 106427081
4-(prop-2-enoylamino)butanamide
CID 60864661
3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
CID 167709350

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).