1-(1,3-oxathiolan-2-yl)prop-2-en-1-one

C6H8O2S — CID 46941530

IUPAC1-(1,3-oxathiolan-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1OCCS1
InChIInChI=1S/C6H8O2S/c1-2-5(7)6-8-3-4-9-6/h2,6H,1,3-4H2
InChIKeyCHARRZFXVZAAHH-UHFFFAOYSA-N
MW144.19 g/mol
LogP0.83
Rot. Bonds2

About 1-(1,3-oxathiolan-2-yl)prop-2-en-1-one

1-(1,3-oxathiolan-2-yl)prop-2-en-1-one (PubChem CID 46941530) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is 1-(1,3-oxathiolan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-oxathiolan-2-yl)prop-2-en-1-one
PubChem CID46941530
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Name1-(1,3-oxathiolan-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1OCCS1
InChIInChI=1S/C6H8O2S/c1-2-5(7)6-8-3-4-9-6/h2,6H,1,3-4H2
InChIKeyCHARRZFXVZAAHH-UHFFFAOYSA-N
XLogP0.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(thian-2-yl)prop-2-en-1-one
CID 80622300
2-ethyl-1,3-dioxane;bis(prop-2-enoic acid)
CID 161100556
1-(2,4-dimethylmorpholin-3-yl)prop-2-en-1-one
CID 169224435
(3-methylcyclohexyl) 1,3-oxathiolane-2-carboxylate
CID 145154847
4-methyl-2-prop-2-enoylmorpholine-3,5-dione
CID 169224432
oxetan-2-ylmethyl prop-2-enoate
CID 23067256
3-prop-2-enoyloxirane-2-carboxylic acid
CID 141051564
2-(chloromethyl)oxirane;prop-2-enamide
CID 161187298
1-(4-methylmorpholin-2-yl)prop-2-en-1-one;prop-2-enamide
CID 174939125
N-methyl-N-(oxan-2-ylmethyl)prop-2-enamide
CID 61435743
1-(7-bicyclo[4.1.0]heptanyl)prop-2-en-1-one
CID 114982434
1,3-oxathiolan-2-ylmethyl propanoate
CID 140984018

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-oxathiolan-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(1,3-oxathiolan-2-yl)prop-2-en-1-one (CID 46941530) is 1-(1,3-oxathiolan-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,3-oxathiolan-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1,3-oxathiolan-2-yl)prop-2-en-1-one is C=CC(=O)C1OCCS1.
What is the InChIKey of 1-(1,3-oxathiolan-2-yl)prop-2-en-1-one?
The InChIKey is CHARRZFXVZAAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S/c1-2-5(7)6-8-3-4-9-6/h2,6H,1,3-4H2.
What are the key properties of 1-(1,3-oxathiolan-2-yl)prop-2-en-1-one?
1-(1,3-oxathiolan-2-yl)prop-2-en-1-one has a molecular weight of 144.19 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-oxathiolan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 46941530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).