2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide

C11H15FN2O2S — CID 117016747

IUPAC2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCC1CNCCS(=O)(=O)N1c1cccc(F)c1
InChIInChI=1S/C11H15FN2O2S/c1-9-8-13-5-6-17(15,16)14(9)11-4-2-3-10(12)7-11/h2-4,7,9,13H,5-6,8H2,1H3
InChIKeyJCJAOTVIXKWTCF-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.95
Rot. Bonds1

About 2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide

2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 117016747) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID117016747
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCC1CNCCS(=O)(=O)N1c1cccc(F)c1
InChIInChI=1S/C11H15FN2O2S/c1-9-8-13-5-6-17(15,16)14(9)11-4-2-3-10(12)7-11/h2-4,7,9,13H,5-6,8H2,1H3
InChIKeyJCJAOTVIXKWTCF-UHFFFAOYSA-N
XLogP0.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide (CID 117016747) is 2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide is CC1CNCCS(=O)(=O)N1c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is JCJAOTVIXKWTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c1-9-8-13-5-6-17(15,16)14(9)11-4-2-3-10(12)7-11/h2-4,7,9,13H,5-6,8H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide?
2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 258.32 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-3-methyl-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 117016747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).