(4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate

C12H12FNO3S — CID 121002900

IUPAC(4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate
SMILESCC1(COC(=O)c2cccc(F)c2)COC(=S)N1
InChIInChI=1S/C12H12FNO3S/c1-12(7-17-11(18)14-12)6-16-10(15)8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3,(H,14,18)
InChIKeyDPLYVODPZLGCCG-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.65
Rot. Bonds3

About (4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate

(4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate (PubChem CID 121002900) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is (4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate.

Molecular Properties

Compound Name(4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate
PubChem CID121002900
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name(4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate
SMILESCC1(COC(=O)c2cccc(F)c2)COC(=S)N1
InChIInChI=1S/C12H12FNO3S/c1-12(7-17-11(18)14-12)6-16-10(15)8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3,(H,14,18)
InChIKeyDPLYVODPZLGCCG-UHFFFAOYSA-N
XLogP1.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate?
The IUPAC name of (4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate (CID 121002900) is (4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate.
What is the SMILES notation for (4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate?
The canonical SMILES for (4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate is CC1(COC(=O)c2cccc(F)c2)COC(=S)N1.
What is the InChIKey of (4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate?
The InChIKey is DPLYVODPZLGCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-12(7-17-11(18)14-12)6-16-10(15)8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3,(H,14,18).
What are the key properties of (4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate?
(4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate has a molecular weight of 269.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-sulfanylidene-1,3-oxazolidin-4-yl)methyl 3-fluorobenzoate is sourced from PubChem (CID 121002900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).