S-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate

C11H16O2S2 — CID 89383512

IUPACS-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate
SMILESC=CC(=O)CCCSCCSC(=O)C=C
InChIInChI=1S/C11H16O2S2/c1-3-10(12)6-5-7-14-8-9-15-11(13)4-2/h3-4H,1-2,5-9H2
InChIKeyYYAHDAATZKSJRG-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.70
Rot. Bonds9

About S-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate

S-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate (PubChem CID 89383512) has the molecular formula C11H16O2S2 and a molecular weight of 244.38 g/mol. Its IUPAC name is S-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate
PubChem CID89383512
Molecular FormulaC11H16O2S2
Molecular Weight244.38 g/mol
Exact Mass244.06
IUPAC NameS-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate
SMILESC=CC(=O)CCCSCCSC(=O)C=C
InChIInChI=1S/C11H16O2S2/c1-3-10(12)6-5-7-14-8-9-15-11(13)4-2/h3-4H,1-2,5-9H2
InChIKeyYYAHDAATZKSJRG-UHFFFAOYSA-N
XLogP2.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-Oxohex-1-enyl)thio]hex-1-en-3-one
CID 5473096
S-(3-oxopent-4-enyl) ethanethioate
CID 57095240
S-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate
CID 59110863
S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one
CID 87726736
S-(1-prop-2-enoylsulfanylethyl) 3-oxopent-4-enethioate
CID 88358262
6-Methylsulfanylhex-1-ene-3,4-dione
CID 122525715
6-(But-3-enyldisulfanyl)hex-1-en-3-one
CID 123153964
S-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate
CID 139751759
S-(3-oxopent-4-enyl) propanethioate
CID 139751786
S-(3-oxopent-4-enyl) 3-methylbutanethioate
CID 139751791
S-(3-oxopent-4-enyl) butanethioate
CID 139751797
S-(5-oxohept-6-enyl) ethanethioate
CID 139751819

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate?
The IUPAC name of S-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate (CID 89383512) is S-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate.
What is the SMILES notation for S-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate?
The canonical SMILES for S-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate is C=CC(=O)CCCSCCSC(=O)C=C.
What is the InChIKey of S-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate?
The InChIKey is YYAHDAATZKSJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S2/c1-3-10(12)6-5-7-14-8-9-15-11(13)4-2/h3-4H,1-2,5-9H2.
What are the key properties of S-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate?
S-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate has a molecular weight of 244.38 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate is sourced from PubChem (CID 89383512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).