4-fluoro-1,4-thiazepane

C5H10FNS — CID 89303867

IUPAC4-fluoro-1,4-thiazepane
SMILESFN1CCCSCC1
InChIInChI=1S/C5H10FNS/c6-7-2-1-4-8-5-3-7/h1-5H2
InChIKeyLDZXXFJXKCCKRL-UHFFFAOYSA-N
MW135.21 g/mol
LogP1.31
Rot. Bonds

About 4-fluoro-1,4-thiazepane

4-fluoro-1,4-thiazepane (PubChem CID 89303867) has the molecular formula C5H10FNS and a molecular weight of 135.21 g/mol. Its IUPAC name is 4-fluoro-1,4-thiazepane.

Molecular Properties

Compound Name4-fluoro-1,4-thiazepane
PubChem CID89303867
Molecular FormulaC5H10FNS
Molecular Weight135.21 g/mol
Exact Mass135.05
IUPAC Name4-fluoro-1,4-thiazepane
SMILESFN1CCCSCC1
InChIInChI=1S/C5H10FNS/c6-7-2-1-4-8-5-3-7/h1-5H2
InChIKeyLDZXXFJXKCCKRL-UHFFFAOYSA-N
XLogP1.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1,4-thiazepane?
The IUPAC name of 4-fluoro-1,4-thiazepane (CID 89303867) is 4-fluoro-1,4-thiazepane.
What is the SMILES notation for 4-fluoro-1,4-thiazepane?
The canonical SMILES for 4-fluoro-1,4-thiazepane is FN1CCCSCC1.
What is the InChIKey of 4-fluoro-1,4-thiazepane?
The InChIKey is LDZXXFJXKCCKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10FNS/c6-7-2-1-4-8-5-3-7/h1-5H2.
What are the key properties of 4-fluoro-1,4-thiazepane?
4-fluoro-1,4-thiazepane has a molecular weight of 135.21 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1,4-thiazepane is sourced from PubChem (CID 89303867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).