S-(5-oxohept-6-enyl) ethanethioate

C9H14O2S — CID 139751819

IUPACS-(5-oxohept-6-enyl) ethanethioate
SMILESC=CC(=O)CCCCSC(C)=O
InChIInChI=1S/C9H14O2S/c1-3-9(11)6-4-5-7-12-8(2)10/h3H,1,4-7H2,2H3
InChIKeyHFVQMCWFELQKKX-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.19
Rot. Bonds6

About S-(5-oxohept-6-enyl) ethanethioate

S-(5-oxohept-6-enyl) ethanethioate (PubChem CID 139751819) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is S-(5-oxohept-6-enyl) ethanethioate.

Molecular Properties

Compound NameS-(5-oxohept-6-enyl) ethanethioate
PubChem CID139751819
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC NameS-(5-oxohept-6-enyl) ethanethioate
SMILESC=CC(=O)CCCCSC(C)=O
InChIInChI=1S/C9H14O2S/c1-3-9(11)6-4-5-7-12-8(2)10/h3H,1,4-7H2,2H3
InChIKeyHFVQMCWFELQKKX-UHFFFAOYSA-N
XLogP2.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

S-(12-chloro-12-oxododecyl) ethanethioate
CID 71416924
nonadec-1-en-3-one
CID 3326465
tritriacont-1-en-3-one
CID 153436316
11-oxotridec-12-enoic acid
CID 3032036
S-heptadecyl ethanethioate
CID 540884
S-(7-oxoheptyl) ethanethioate
CID 10631482
S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate
CID 139710408
undeca-1,10-dien-3-one
CID 152625957
deca-1,9-dien-3-one
CID 21443589
ethyl 11-acetylsulfanylundecanoate
CID 122387380
9-trimethylsilylnon-1-en-3-one
CID 172735839
27-(dimethylamino)heptacos-1-en-3-one
CID 139647791

Frequently Asked Questions

What is the IUPAC name of S-(5-oxohept-6-enyl) ethanethioate?
The IUPAC name of S-(5-oxohept-6-enyl) ethanethioate (CID 139751819) is S-(5-oxohept-6-enyl) ethanethioate.
What is the SMILES notation for S-(5-oxohept-6-enyl) ethanethioate?
The canonical SMILES for S-(5-oxohept-6-enyl) ethanethioate is C=CC(=O)CCCCSC(C)=O.
What is the InChIKey of S-(5-oxohept-6-enyl) ethanethioate?
The InChIKey is HFVQMCWFELQKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-3-9(11)6-4-5-7-12-8(2)10/h3H,1,4-7H2,2H3.
What are the key properties of S-(5-oxohept-6-enyl) ethanethioate?
S-(5-oxohept-6-enyl) ethanethioate has a molecular weight of 186.28 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-oxohept-6-enyl) ethanethioate is sourced from PubChem (CID 139751819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).