N-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C12H12FNO2S — CID 2747662

IUPACN-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)SCCO1
InChIInChI=1S/C12H12FNO2S/c1-8-11(17-7-6-16-8)12(15)14-10-4-2-9(13)3-5-10/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyGBTYXSHWRFGGLG-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.76
Rot. Bonds2

About N-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 2747662) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID2747662
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC NameN-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)SCCO1
InChIInChI=1S/C12H12FNO2S/c1-8-11(17-7-6-16-8)12(15)14-10-4-2-9(13)3-5-10/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyGBTYXSHWRFGGLG-UHFFFAOYSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 2747662) is N-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2)SCCO1.
What is the InChIKey of N-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is GBTYXSHWRFGGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-8-11(17-7-6-16-8)12(15)14-10-4-2-9(13)3-5-10/h2-5H,6-7H2,1H3,(H,14,15).
What are the key properties of N-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 253.30 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 2747662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).