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

C10H16O2S — CID 139751791

IUPACS-(3-oxopent-4-enyl) 3-methylbutanethioate
SMILESC=CC(=O)CCSC(=O)CC(C)C
InChIInChI=1S/C10H16O2S/c1-4-9(11)5-6-13-10(12)7-8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyJQZMBKHZPQMBGO-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.44
Rot. Bonds6

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

S-(3-oxopent-4-enyl) 3-methylbutanethioate (PubChem CID 139751791) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is S-(3-oxopent-4-enyl) 3-methylbutanethioate.

Molecular Properties

Compound NameS-(3-oxopent-4-enyl) 3-methylbutanethioate
PubChem CID139751791
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC NameS-(3-oxopent-4-enyl) 3-methylbutanethioate
SMILESC=CC(=O)CCSC(=O)CC(C)C
InChIInChI=1S/C10H16O2S/c1-4-9(11)5-6-13-10(12)7-8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyJQZMBKHZPQMBGO-UHFFFAOYSA-N
XLogP2.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.44
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

4-Methyl-1-(4-methyl-3-oxo-pent-1-enylsulfanyl)-pent-1-en-3-one
CID 5473097
S-butyl 2-methylpent-4-enethioate
CID 19076151
S-(3-oxopent-4-enyl) ethanethioate
CID 57095240
(E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one
CID 58263821
1-(2,2-Dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one
CID 76749638
S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one
CID 87726736
S-butyl 2-ethylbut-3-enethioate
CID 88199223
S-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate
CID 89383512
S-(3-methyl-4-oxohex-5-enyl) ethanethioate
CID 139751757
S-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate
CID 139751759
S-(3-oxopent-4-enyl) propanethioate
CID 139751786
S-(3-oxopent-4-enyl) butanethioate
CID 139751797

Frequently Asked Questions

What is the IUPAC name of S-(3-oxopent-4-enyl) 3-methylbutanethioate?
The IUPAC name of S-(3-oxopent-4-enyl) 3-methylbutanethioate (CID 139751791) is S-(3-oxopent-4-enyl) 3-methylbutanethioate.
What is the SMILES notation for S-(3-oxopent-4-enyl) 3-methylbutanethioate?
The canonical SMILES for S-(3-oxopent-4-enyl) 3-methylbutanethioate is C=CC(=O)CCSC(=O)CC(C)C.
What is the InChIKey of S-(3-oxopent-4-enyl) 3-methylbutanethioate?
The InChIKey is JQZMBKHZPQMBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-4-9(11)5-6-13-10(12)7-8(2)3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of S-(3-oxopent-4-enyl) 3-methylbutanethioate?
S-(3-oxopent-4-enyl) 3-methylbutanethioate has a molecular weight of 200.30 g/mol, XLogP of 2.44, 6 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) 3-methylbutanethioate is sourced from PubChem (CID 139751791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).