(1,1,4-trioxothiochromen-3-yl)methyl propanoate

C13H12O5S — CID 12741898

IUPAC(1,1,4-trioxothiochromen-3-yl)methyl propanoate
SMILESCCC(=O)OCC1=CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12O5S/c1-2-12(14)18-7-9-8-19(16,17)11-6-4-3-5-10(11)13(9)15/h3-6,8H,2,7H2,1H3
InChIKeyYPZZMTPXXMTECL-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.49
Rot. Bonds3

About (1,1,4-trioxothiochromen-3-yl)methyl propanoate

(1,1,4-trioxothiochromen-3-yl)methyl propanoate (PubChem CID 12741898) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is (1,1,4-trioxothiochromen-3-yl)methyl propanoate.

Molecular Properties

Compound Name(1,1,4-trioxothiochromen-3-yl)methyl propanoate
PubChem CID12741898
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name(1,1,4-trioxothiochromen-3-yl)methyl propanoate
SMILESCCC(=O)OCC1=CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12O5S/c1-2-12(14)18-7-9-8-19(16,17)11-6-4-3-5-10(11)13(9)15/h3-6,8H,2,7H2,1H3
InChIKeyYPZZMTPXXMTECL-UHFFFAOYSA-N
XLogP1.49
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1,4-trioxothiochromen-3-yl)methyl propanoate?
The IUPAC name of (1,1,4-trioxothiochromen-3-yl)methyl propanoate (CID 12741898) is (1,1,4-trioxothiochromen-3-yl)methyl propanoate.
What is the SMILES notation for (1,1,4-trioxothiochromen-3-yl)methyl propanoate?
The canonical SMILES for (1,1,4-trioxothiochromen-3-yl)methyl propanoate is CCC(=O)OCC1=CS(=O)(=O)c2ccccc2C1=O.
What is the InChIKey of (1,1,4-trioxothiochromen-3-yl)methyl propanoate?
The InChIKey is YPZZMTPXXMTECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c1-2-12(14)18-7-9-8-19(16,17)11-6-4-3-5-10(11)13(9)15/h3-6,8H,2,7H2,1H3.
What are the key properties of (1,1,4-trioxothiochromen-3-yl)methyl propanoate?
(1,1,4-trioxothiochromen-3-yl)methyl propanoate has a molecular weight of 280.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,4-trioxothiochromen-3-yl)methyl propanoate is sourced from PubChem (CID 12741898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).