4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide

C8H16FNOS — CID 130660620

IUPAC4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCN(CCF)CCS1=O
InChIInChI=1S/C8H16FNOS/c1-8-2-4-10(5-3-9)6-7-12(8)11/h8H,2-7H2,1H3
InChIKeyOEPMWOZBVPKRML-UHFFFAOYSA-N
MW193.29 g/mol
LogP0.80
Rot. Bonds2

About 4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide

4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide (PubChem CID 130660620) has the molecular formula C8H16FNOS and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide
PubChem CID130660620
Molecular FormulaC8H16FNOS
Molecular Weight193.29 g/mol
Exact Mass193.09
IUPAC Name4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCN(CCF)CCS1=O
InChIInChI=1S/C8H16FNOS/c1-8-2-4-10(5-3-9)6-7-12(8)11/h8H,2-7H2,1H3
InChIKeyOEPMWOZBVPKRML-UHFFFAOYSA-N
XLogP0.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide (CID 130660620) is 4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide is CC1CCN(CCF)CCS1=O.
What is the InChIKey of 4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide?
The InChIKey is OEPMWOZBVPKRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNOS/c1-8-2-4-10(5-3-9)6-7-12(8)11/h8H,2-7H2,1H3.
What are the key properties of 4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide?
4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide has a molecular weight of 193.29 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-7-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 130660620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).