S-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate

C12H9F3O4S — CID 57178711

IUPACS-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate
SMILESCOc1ccc2c(c1)OCC(SC(=O)C(F)(F)F)C2=O
InChIInChI=1S/C12H9F3O4S/c1-18-6-2-3-7-8(4-6)19-5-9(10(7)16)20-11(17)12(13,14)15/h2-4,9H,5H2,1H3
InChIKeyCLTLCVZEYJUIAZ-UHFFFAOYSA-N
MW306.26 g/mol
LogP2.46
Rot. Bonds2

About S-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate

S-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate (PubChem CID 57178711) has the molecular formula C12H9F3O4S and a molecular weight of 306.26 g/mol. Its IUPAC name is S-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate.

Molecular Properties

Compound NameS-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate
PubChem CID57178711
Molecular FormulaC12H9F3O4S
Molecular Weight306.26 g/mol
Exact Mass306.02
IUPAC NameS-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate
SMILESCOc1ccc2c(c1)OCC(SC(=O)C(F)(F)F)C2=O
InChIInChI=1S/C12H9F3O4S/c1-18-6-2-3-7-8(4-6)19-5-9(10(7)16)20-11(17)12(13,14)15/h2-4,9H,5H2,1H3
InChIKeyCLTLCVZEYJUIAZ-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate?
The IUPAC name of S-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate (CID 57178711) is S-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate is COc1ccc2c(c1)OCC(SC(=O)C(F)(F)F)C2=O.
What is the InChIKey of S-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate?
The InChIKey is CLTLCVZEYJUIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O4S/c1-18-6-2-3-7-8(4-6)19-5-9(10(7)16)20-11(17)12(13,14)15/h2-4,9H,5H2,1H3.
What are the key properties of S-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate?
S-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate has a molecular weight of 306.26 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl) 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 57178711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).