S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate

C13H14O3S — CID 135006550

IUPACS-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate
SMILESCCSC(=O)CC1COc2ccccc2C1=O
InChIInChI=1S/C13H14O3S/c1-2-17-12(14)7-9-8-16-11-6-4-3-5-10(11)13(9)15/h3-6,9H,2,7-8H2,1H3
InChIKeyWODRIBHYOPMOPB-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.55
Rot. Bonds3

About S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate

S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate (PubChem CID 135006550) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate
PubChem CID135006550
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC NameS-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate
SMILESCCSC(=O)CC1COc2ccccc2C1=O
InChIInChI=1S/C13H14O3S/c1-2-17-12(14)7-9-8-16-11-6-4-3-5-10(11)13(9)15/h3-6,9H,2,7-8H2,1H3
InChIKeyWODRIBHYOPMOPB-UHFFFAOYSA-N
XLogP2.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465810
dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium
CID 7210424
(3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one
CID 164665785
(3S)-3-prop-2-enyl-2,3-dihydrochromen-4-one
CID 177402596
1-(4-oxo-2,3-dihydrochromen-3-yl)butane-1,2-dione
CID 56993731
3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one
CID 132580177
3-hydroxysulfanyl-2,3-dihydrochromen-4-one
CID 57186431
3-but-3-enyl-2,3-dihydrochromen-4-one
CID 10536113
4-oxo-2,3-dihydrochromene-3-carboxylic acid
CID 68674763
(3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one
CID 97355769
3-(1,3-dihydroisoindol-2-yloxymethyl)-2,3-dihydrochromen-4-one
CID 175746441
3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one
CID 116698642

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate?
The IUPAC name of S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate (CID 135006550) is S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate.
What is the SMILES notation for S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate?
The canonical SMILES for S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate is CCSC(=O)CC1COc2ccccc2C1=O.
What is the InChIKey of S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate?
The InChIKey is WODRIBHYOPMOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-2-17-12(14)7-9-8-16-11-6-4-3-5-10(11)13(9)15/h3-6,9H,2,7-8H2,1H3.
What are the key properties of S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate?
S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate has a molecular weight of 250.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate is sourced from PubChem (CID 135006550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).