S-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate

C10H16O2S — CID 139751759

IUPACS-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate
SMILESC=CC(=O)CCSC(=O)C(C)(C)C
InChIInChI=1S/C10H16O2S/c1-5-8(11)6-7-13-9(12)10(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyUGXOFLXWWHRKLS-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.44
Rot. Bonds4

About S-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate

S-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate (PubChem CID 139751759) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is S-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate
PubChem CID139751759
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC NameS-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate
SMILESC=CC(=O)CCSC(=O)C(C)(C)C
InChIInChI=1S/C10H16O2S/c1-5-8(11)6-7-13-9(12)10(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyUGXOFLXWWHRKLS-UHFFFAOYSA-N
XLogP2.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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
5-(Methylsulfanyl)pent-1-en-3-one
CID 12751300
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-[2-(4-oxohex-5-enylsulfanyl)ethyl] prop-2-enethioate
CID 89383512
2-(5,5-Dimethylhex-3-yn-2-ylsulfanyl)pent-1-en-3-one
CID 123651437
2-Methyl-5-(4-methyl-3-oxopent-4-enyl)sulfanylpent-1-en-3-one
CID 139654025
S-(3-oxopent-4-enyl) propanethioate
CID 139751786
S-(3-oxopent-4-enyl) 3-methylbutanethioate
CID 139751791
S-(3-oxopent-4-enyl) butanethioate
CID 139751797

Frequently Asked Questions

What is the IUPAC name of S-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate?
The IUPAC name of S-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate (CID 139751759) is S-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate.
What is the SMILES notation for S-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate?
The canonical SMILES for S-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate is C=CC(=O)CCSC(=O)C(C)(C)C.
What is the InChIKey of S-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate?
The InChIKey is UGXOFLXWWHRKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-5-8(11)6-7-13-9(12)10(2,3)4/h5H,1,6-7H2,2-4H3.
What are the key properties of S-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate?
S-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate has a molecular weight of 200.30 g/mol, XLogP of 2.44, 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) 2,2-dimethylpropanethioate is sourced from PubChem (CID 139751759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).