3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide

C12H16FNOS — CID 66226175

IUPAC3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide
SMILESCC1CNC(c2ccc(F)cc2)CS(=O)C1
InChIInChI=1S/C12H16FNOS/c1-9-6-14-12(8-16(15)7-9)10-2-4-11(13)5-3-10/h2-5,9,12,14H,6-8H2,1H3
InChIKeyDXBMAUIVFPBFEA-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.85
Rot. Bonds1

About 3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide

3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide (PubChem CID 66226175) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide
PubChem CID66226175
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide
SMILESCC1CNC(c2ccc(F)cc2)CS(=O)C1
InChIInChI=1S/C12H16FNOS/c1-9-6-14-12(8-16(15)7-9)10-2-4-11(13)5-3-10/h2-5,9,12,14H,6-8H2,1H3
InChIKeyDXBMAUIVFPBFEA-UHFFFAOYSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide (CID 66226175) is 3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide is CC1CNC(c2ccc(F)cc2)CS(=O)C1.
What is the InChIKey of 3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide?
The InChIKey is DXBMAUIVFPBFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-9-6-14-12(8-16(15)7-9)10-2-4-11(13)5-3-10/h2-5,9,12,14H,6-8H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide?
3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide has a molecular weight of 241.33 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66226175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).