4-(2-fluoroethyl)-5-methyl-1,4-thiazepane

C8H16FNS — CID 131155219

IUPAC4-(2-fluoroethyl)-5-methyl-1,4-thiazepane
SMILESCC1CCSCCN1CCF
InChIInChI=1S/C8H16FNS/c1-8-2-6-11-7-5-10(8)4-3-9/h8H,2-7H2,1H3
InChIKeyYHMCRGRGUADHTP-UHFFFAOYSA-N
MW177.29 g/mol
LogP1.78
Rot. Bonds2

About 4-(2-fluoroethyl)-5-methyl-1,4-thiazepane

4-(2-fluoroethyl)-5-methyl-1,4-thiazepane (PubChem CID 131155219) has the molecular formula C8H16FNS and a molecular weight of 177.29 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-5-methyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(2-fluoroethyl)-5-methyl-1,4-thiazepane
PubChem CID131155219
Molecular FormulaC8H16FNS
Molecular Weight177.29 g/mol
Exact Mass177.10
IUPAC Name4-(2-fluoroethyl)-5-methyl-1,4-thiazepane
SMILESCC1CCSCCN1CCF
InChIInChI=1S/C8H16FNS/c1-8-2-6-11-7-5-10(8)4-3-9/h8H,2-7H2,1H3
InChIKeyYHMCRGRGUADHTP-UHFFFAOYSA-N
XLogP1.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-5-methyl-1,4-thiazepane?
The IUPAC name of 4-(2-fluoroethyl)-5-methyl-1,4-thiazepane (CID 131155219) is 4-(2-fluoroethyl)-5-methyl-1,4-thiazepane.
What is the SMILES notation for 4-(2-fluoroethyl)-5-methyl-1,4-thiazepane?
The canonical SMILES for 4-(2-fluoroethyl)-5-methyl-1,4-thiazepane is CC1CCSCCN1CCF.
What is the InChIKey of 4-(2-fluoroethyl)-5-methyl-1,4-thiazepane?
The InChIKey is YHMCRGRGUADHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNS/c1-8-2-6-11-7-5-10(8)4-3-9/h8H,2-7H2,1H3.
What are the key properties of 4-(2-fluoroethyl)-5-methyl-1,4-thiazepane?
4-(2-fluoroethyl)-5-methyl-1,4-thiazepane has a molecular weight of 177.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-5-methyl-1,4-thiazepane is sourced from PubChem (CID 131155219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).