4-(2-fluoroethyl)-1,4-thiazepane

C7H14FNS — CID 126992379

IUPAC4-(2-fluoroethyl)-1,4-thiazepane
SMILESFCCN1CCCSCC1
InChIInChI=1S/C7H14FNS/c8-2-4-9-3-1-6-10-7-5-9/h1-7H2
InChIKeyPTAJNUPEIPWNJL-UHFFFAOYSA-N
MW163.26 g/mol
LogP1.39
Rot. Bonds2

About 4-(2-fluoroethyl)-1,4-thiazepane

4-(2-fluoroethyl)-1,4-thiazepane (PubChem CID 126992379) has the molecular formula C7H14FNS and a molecular weight of 163.26 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(2-fluoroethyl)-1,4-thiazepane
PubChem CID126992379
Molecular FormulaC7H14FNS
Molecular Weight163.26 g/mol
Exact Mass163.08
IUPAC Name4-(2-fluoroethyl)-1,4-thiazepane
SMILESFCCN1CCCSCC1
InChIInChI=1S/C7H14FNS/c8-2-4-9-3-1-6-10-7-5-9/h1-7H2
InChIKeyPTAJNUPEIPWNJL-UHFFFAOYSA-N
XLogP1.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-1,4-thiazepane?
The IUPAC name of 4-(2-fluoroethyl)-1,4-thiazepane (CID 126992379) is 4-(2-fluoroethyl)-1,4-thiazepane.
What is the SMILES notation for 4-(2-fluoroethyl)-1,4-thiazepane?
The canonical SMILES for 4-(2-fluoroethyl)-1,4-thiazepane is FCCN1CCCSCC1.
What is the InChIKey of 4-(2-fluoroethyl)-1,4-thiazepane?
The InChIKey is PTAJNUPEIPWNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FNS/c8-2-4-9-3-1-6-10-7-5-9/h1-7H2.
What are the key properties of 4-(2-fluoroethyl)-1,4-thiazepane?
4-(2-fluoroethyl)-1,4-thiazepane has a molecular weight of 163.26 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-1,4-thiazepane is sourced from PubChem (CID 126992379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).