4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide

C10H13FN2OS — CID 130644916

IUPAC4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide
SMILESO=S1CCCN(c2cccc(F)n2)CC1
InChIInChI=1S/C10H13FN2OS/c11-9-3-1-4-10(12-9)13-5-2-7-15(14)8-6-13/h1,3-4H,2,5-8H2
InChIKeyLDCGCEYZFGBWDT-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.18
Rot. Bonds1

About 4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide

4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide (PubChem CID 130644916) has the molecular formula C10H13FN2OS and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide
PubChem CID130644916
Molecular FormulaC10H13FN2OS
Molecular Weight228.29 g/mol
Exact Mass228.07
IUPAC Name4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide
SMILESO=S1CCCN(c2cccc(F)n2)CC1
InChIInChI=1S/C10H13FN2OS/c11-9-3-1-4-10(12-9)13-5-2-7-15(14)8-6-13/h1,3-4H,2,5-8H2
InChIKeyLDCGCEYZFGBWDT-UHFFFAOYSA-N
XLogP1.18
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 55002941
N-tert-butyl-6-(1-oxo-1,4-thiazinan-4-yl)pyridin-2-amine
CID 113323710
2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pyrimidine
CID 61229554
1-(6-fluoro-2-pyridinyl)-4-methylazepan-4-ol
CID 107405831
1-cyclopropyl-4-(6-fluoro-2-pyridinyl)piperazine
CID 61444197
1-ethyl-4-(6-fluoro-2-pyridinyl)piperazine
CID 61230129
1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane
CID 130624204
1-(6-fluoro-2-pyridinyl)-4-(2-nitrophenyl)piperazine
CID 60579272
1-(6-fluoro-2-pyridinyl)pyrrolidine-3,4-diol
CID 106670856
4-(6-fluoro-2-pyridinyl)piperazine-2,6-dione
CID 66061645
2-(4-ethylpiperidin-1-yl)-6-fluoropyridine
CID 61397764
4-(6-fluoro-2-pyridinyl)-2-methyl-1,4-oxazepane
CID 62967987

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide?
The IUPAC name of 4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide (CID 130644916) is 4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide.
What is the SMILES notation for 4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide?
The canonical SMILES for 4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide is O=S1CCCN(c2cccc(F)n2)CC1.
What is the InChIKey of 4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide?
The InChIKey is LDCGCEYZFGBWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2OS/c11-9-3-1-4-10(12-9)13-5-2-7-15(14)8-6-13/h1,3-4H,2,5-8H2.
What are the key properties of 4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide?
4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide has a molecular weight of 228.29 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide is sourced from PubChem (CID 130644916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).