3-(2-fluorophenyl)-1,4-thiazepane

C11H14FNS — CID 66219257

IUPAC3-(2-fluorophenyl)-1,4-thiazepane
SMILESFc1ccccc1C1CSCCCN1
InChIInChI=1S/C11H14FNS/c12-10-5-2-1-4-9(10)11-8-14-7-3-6-13-11/h1-2,4-5,11,13H,3,6-8H2
InChIKeyNGSJGSPUJZGMOC-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.59
Rot. Bonds1

About 3-(2-fluorophenyl)-1,4-thiazepane

3-(2-fluorophenyl)-1,4-thiazepane (PubChem CID 66219257) has the molecular formula C11H14FNS and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1,4-thiazepane.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1,4-thiazepane
PubChem CID66219257
Molecular FormulaC11H14FNS
Molecular Weight211.31 g/mol
Exact Mass211.08
IUPAC Name3-(2-fluorophenyl)-1,4-thiazepane
SMILESFc1ccccc1C1CSCCCN1
InChIInChI=1S/C11H14FNS/c12-10-5-2-1-4-9(10)11-8-14-7-3-6-13-11/h1-2,4-5,11,13H,3,6-8H2
InChIKeyNGSJGSPUJZGMOC-UHFFFAOYSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2-fluorophenyl)-1,4-thiazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bromophenyl)-1,4-thiazepane
CID 66219747
3-(2-chlorophenyl)-1,4-thiazepane
CID 66217043
(2S)-2-(2-fluorophenyl)pyrrolidine;hydrochloride
CID 66518510
(2R)-2-(2-fluorophenyl)pyrrolidine;methane
CID 161076171
3-(2-fluorophenyl)-5-methyl-1,4-thiazepane
CID 66234428
3-(2-fluorophenyl)-2-methyl-1,4-thiazepane
CID 112680172
5-(2-fluorophenyl)thiomorpholin-3-one
CID 105464971
3-naphthalen-2-yl-1,4-thiazepane
CID 66217047
(2S,4R)-2-(2-fluorophenyl)piperidin-4-amine
CID 82657044
3-(1-benzofuran-2-yl)-1,4-thiazepane
CID 66216793
2-[2-(thian-3-yloxy)phenyl]piperidine
CID 117445019
4-fluoro-2-(2-fluorophenyl)pyrrolidine
CID 83854073

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1,4-thiazepane?
The IUPAC name of 3-(2-fluorophenyl)-1,4-thiazepane (CID 66219257) is 3-(2-fluorophenyl)-1,4-thiazepane.
What is the SMILES notation for 3-(2-fluorophenyl)-1,4-thiazepane?
The canonical SMILES for 3-(2-fluorophenyl)-1,4-thiazepane is Fc1ccccc1C1CSCCCN1.
What is the InChIKey of 3-(2-fluorophenyl)-1,4-thiazepane?
The InChIKey is NGSJGSPUJZGMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNS/c12-10-5-2-1-4-9(10)11-8-14-7-3-6-13-11/h1-2,4-5,11,13H,3,6-8H2.
What are the key properties of 3-(2-fluorophenyl)-1,4-thiazepane?
3-(2-fluorophenyl)-1,4-thiazepane has a molecular weight of 211.31 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1,4-thiazepane is sourced from PubChem (CID 66219257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).