S-(3-oxopent-4-enyl) ethanethioate

C7H10O2S — CID 57095240

IUPACS-(3-oxopent-4-enyl) ethanethioate
SMILESC=CC(=O)CCSC(C)=O
InChIInChI=1S/C7H10O2S/c1-3-7(9)4-5-10-6(2)8/h3H,1,4-5H2,2H3
InChIKeyFOFSCYVCQSDRIE-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.41
Rot. Bonds4

About S-(3-oxopent-4-enyl) ethanethioate

S-(3-oxopent-4-enyl) ethanethioate (PubChem CID 57095240) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is S-(3-oxopent-4-enyl) ethanethioate.

Molecular Properties

Compound NameS-(3-oxopent-4-enyl) ethanethioate
PubChem CID57095240
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC NameS-(3-oxopent-4-enyl) ethanethioate
SMILESC=CC(=O)CCSC(C)=O
InChIInChI=1S/C7H10O2S/c1-3-7(9)4-5-10-6(2)8/h3H,1,4-5H2,2H3
InChIKeyFOFSCYVCQSDRIE-UHFFFAOYSA-N
XLogP1.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dihydro-4H-thiopyran-4-one
CID 11804719
2,2-Dimethylthiophen-3(2H)-one
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2-methylthiophen-3(2H)-one
CID 14591614
Thiopyran-2,4-dione
CID 20479127
Thiopyran-3,4-dione
CID 67060904
Ethyl 3-oxo-1-butenyl sulfide
CID 71374963
Umznoogxhyzysj-snawjcmrsa-
CID 12529761
5-(Methylsulfanyl)pent-1-en-3-one
CID 12751300
3-(Ethylsulfanyl)-3-cyclobutene-1,2-dione
CID 14644655
2-Ethylthiophen-3-one
CID 67127729
1-(Ethylsulfanyl)but-3-en-2-one
CID 65573963
(Z)-1-ethylsulfinylpent-1-en-3-one
CID 134882086

Frequently Asked Questions

What is the IUPAC name of S-(3-oxopent-4-enyl) ethanethioate?
The IUPAC name of S-(3-oxopent-4-enyl) ethanethioate (CID 57095240) is S-(3-oxopent-4-enyl) ethanethioate.
What is the SMILES notation for S-(3-oxopent-4-enyl) ethanethioate?
The canonical SMILES for S-(3-oxopent-4-enyl) ethanethioate is C=CC(=O)CCSC(C)=O.
What is the InChIKey of S-(3-oxopent-4-enyl) ethanethioate?
The InChIKey is FOFSCYVCQSDRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-3-7(9)4-5-10-6(2)8/h3H,1,4-5H2,2H3.
What are the key properties of S-(3-oxopent-4-enyl) ethanethioate?
S-(3-oxopent-4-enyl) ethanethioate has a molecular weight of 158.22 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-oxopent-4-enyl) ethanethioate is sourced from PubChem (CID 57095240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).