S-ethyl (Z)-4-oxopent-2-enethioate

C7H10O2S — CID 13162587

IUPACS-ethyl (Z)-4-oxopent-2-enethioate
SMILESCCSC(=O)/C=C\C(C)=O
InChIInChI=1S/C7H10O2S/c1-3-10-7(9)5-4-6(2)8/h4-5H,3H2,1-2H3/b5-4-
InChIKeyUELCBEBBPOAIHE-PLNGDYQASA-N
MW158.22 g/mol
LogP1.41
Rot. Bonds3

About S-ethyl (Z)-4-oxopent-2-enethioate

S-ethyl (Z)-4-oxopent-2-enethioate (PubChem CID 13162587) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is S-ethyl (Z)-4-oxopent-2-enethioate.

Molecular Properties

Compound NameS-ethyl (Z)-4-oxopent-2-enethioate
PubChem CID13162587
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC NameS-ethyl (Z)-4-oxopent-2-enethioate
SMILESCCSC(=O)/C=C\C(C)=O
InChIInChI=1S/C7H10O2S/c1-3-10-7(9)5-4-6(2)8/h4-5H,3H2,1-2H3/b5-4-
InChIKeyUELCBEBBPOAIHE-PLNGDYQASA-N
XLogP1.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

S-ethyl (E)-hex-2-enethioate
CID 11400929
(E)-hex-3-ene-2,5-dione
CID 5363639
(E)-3-ethylsulfanylhex-3-ene-2,5-dione
CID 88848956
(Z)-5-methylidenehept-3-en-2-one
CID 123321874
S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate
CID 88837286
S-ethyl (Z)-3-[methyl(trimethylsilyl)amino]but-2-enethioate
CID 87248717
(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981
S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate
CID 21160498
S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate
CID 11184482
non-3-ene-2,5-dione
CID 71327386
(3Z,5E)-octa-3,5-dien-2-one
CID 6428552
S-ethyl 3-oxobutanethioate
CID 538325

Frequently Asked Questions

What is the IUPAC name of S-ethyl (Z)-4-oxopent-2-enethioate?
The IUPAC name of S-ethyl (Z)-4-oxopent-2-enethioate (CID 13162587) is S-ethyl (Z)-4-oxopent-2-enethioate.
What is the SMILES notation for S-ethyl (Z)-4-oxopent-2-enethioate?
The canonical SMILES for S-ethyl (Z)-4-oxopent-2-enethioate is CCSC(=O)/C=C\C(C)=O.
What is the InChIKey of S-ethyl (Z)-4-oxopent-2-enethioate?
The InChIKey is UELCBEBBPOAIHE-PLNGDYQASA-N. The full InChI is InChI=1S/C7H10O2S/c1-3-10-7(9)5-4-6(2)8/h4-5H,3H2,1-2H3/b5-4-.
What are the key properties of S-ethyl (Z)-4-oxopent-2-enethioate?
S-ethyl (Z)-4-oxopent-2-enethioate has a molecular weight of 158.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (Z)-4-oxopent-2-enethioate is sourced from PubChem (CID 13162587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).