S-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate

C9H12O3S — CID 143714541

IUPACS-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate
SMILESC=CC(=O)SCCC1COC(=O)C1
InChIInChI=1S/C9H12O3S/c1-2-9(11)13-4-3-7-5-8(10)12-6-7/h2,7H,1,3-6H2
InChIKeyWCBKCKRHWXFDDN-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.39
Rot. Bonds4

About S-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate

S-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate (PubChem CID 143714541) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is S-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate
PubChem CID143714541
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC NameS-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate
SMILESC=CC(=O)SCCC1COC(=O)C1
InChIInChI=1S/C9H12O3S/c1-2-9(11)13-4-3-7-5-8(10)12-6-7/h2,7H,1,3-6H2
InChIKeyWCBKCKRHWXFDDN-UHFFFAOYSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,9-bis(5-oxooxolan-3-yl)nonane-3,7-dione
CID 23431265
2-(5-oxooxolan-3-yl)acetyl chloride
CID 119098756
4-[3-[3-[3-(5-oxooxolan-3-yl)propoxy]propoxy]propyl]oxolan-2-one
CID 22737272
4-(aminomethyl)oxolan-2-one;hydrochloride
CID 14761838
(4S)-4-(fluoromethyl)oxolan-2-one;sulfane
CID 158550515
4-(2,3-dimethylbut-2-enyl)oxolan-2-one
CID 544000
5-[2-[2-[2-(6-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
CID 20633462
4-(5-oxooxolan-3-yl)oxolan-2-one
CID 89449763
[6-[5-(5-oxooxolan-3-yl)pentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 20731250
4-prop-2-enyloxan-2-one
CID 10558704
(4R)-4-(cyclohexylmethyl)oxolan-2-one
CID 23583038
4-(2-oxooctyl)oxolan-2-one
CID 10703763

Frequently Asked Questions

What is the IUPAC name of S-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate?
The IUPAC name of S-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate (CID 143714541) is S-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate.
What is the SMILES notation for S-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate?
The canonical SMILES for S-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate is C=CC(=O)SCCC1COC(=O)C1.
What is the InChIKey of S-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate?
The InChIKey is WCBKCKRHWXFDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-2-9(11)13-4-3-7-5-8(10)12-6-7/h2,7H,1,3-6H2.
What are the key properties of S-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate?
S-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate has a molecular weight of 200.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(5-oxooxolan-3-yl)ethyl] prop-2-enethioate is sourced from PubChem (CID 143714541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).