S-(3-oxopent-4-enyl) 2-methylbutanethioate

C10H16O2S — CID 139751843

IUPACS-(3-oxopent-4-enyl) 2-methylbutanethioate
SMILESC=CC(=O)CCSC(=O)C(C)CC
InChIInChI=1S/C10H16O2S/c1-4-8(3)10(12)13-7-6-9(11)5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyGKACDCXCNXLAPU-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.44
Rot. Bonds6

About S-(3-oxopent-4-enyl) 2-methylbutanethioate

S-(3-oxopent-4-enyl) 2-methylbutanethioate (PubChem CID 139751843) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is S-(3-oxopent-4-enyl) 2-methylbutanethioate.

Molecular Properties

Compound NameS-(3-oxopent-4-enyl) 2-methylbutanethioate
PubChem CID139751843
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC NameS-(3-oxopent-4-enyl) 2-methylbutanethioate
SMILESC=CC(=O)CCSC(=O)C(C)CC
InChIInChI=1S/C10H16O2S/c1-4-8(3)10(12)13-7-6-9(11)5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyGKACDCXCNXLAPU-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-methylhex-1-en-3-one
CID 15724302
6-ethyloct-1-en-3-one
CID 83963336
S-(5-oxohept-6-enyl) ethanethioate
CID 139751819
6-methylnon-1-en-3-one
CID 173408928
S-propyl 4-methyl-3-methylidenehexanethioate
CID 146646991
S-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate
CID 142809401
nonadec-1-en-3-one
CID 3326465
tritriacont-1-en-3-one
CID 153436316
5-(2-methylpropoxy)pent-1-en-3-one
CID 161282003
N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995
(5Z)-hepta-1,5-dien-3-one
CID 13310111
S-[2-(2-methylbutanoylamino)butyl] ethanethioate
CID 22091047

Frequently Asked Questions

What is the IUPAC name of S-(3-oxopent-4-enyl) 2-methylbutanethioate?
The IUPAC name of S-(3-oxopent-4-enyl) 2-methylbutanethioate (CID 139751843) is S-(3-oxopent-4-enyl) 2-methylbutanethioate.
What is the SMILES notation for S-(3-oxopent-4-enyl) 2-methylbutanethioate?
The canonical SMILES for S-(3-oxopent-4-enyl) 2-methylbutanethioate is C=CC(=O)CCSC(=O)C(C)CC.
What is the InChIKey of S-(3-oxopent-4-enyl) 2-methylbutanethioate?
The InChIKey is GKACDCXCNXLAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-4-8(3)10(12)13-7-6-9(11)5-2/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of S-(3-oxopent-4-enyl) 2-methylbutanethioate?
S-(3-oxopent-4-enyl) 2-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) 2-methylbutanethioate is sourced from PubChem (CID 139751843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).