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

C12H16FNS — CID 112680172

IUPAC3-(2-fluorophenyl)-2-methyl-1,4-thiazepane
SMILESCC1SCCCNC1c1ccccc1F
InChIInChI=1S/C12H16FNS/c1-9-12(14-7-4-8-15-9)10-5-2-3-6-11(10)13/h2-3,5-6,9,12,14H,4,7-8H2,1H3
InChIKeyOLVUSRTUIZVZIV-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.98
Rot. Bonds1

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

3-(2-fluorophenyl)-2-methyl-1,4-thiazepane (PubChem CID 112680172) has the molecular formula C12H16FNS and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-methyl-1,4-thiazepane.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-methyl-1,4-thiazepane
PubChem CID112680172
Molecular FormulaC12H16FNS
Molecular Weight225.33 g/mol
Exact Mass225.10
IUPAC Name3-(2-fluorophenyl)-2-methyl-1,4-thiazepane
SMILESCC1SCCCNC1c1ccccc1F
InChIInChI=1S/C12H16FNS/c1-9-12(14-7-4-8-15-9)10-5-2-3-6-11(10)13/h2-3,5-6,9,12,14H,4,7-8H2,1H3
InChIKeyOLVUSRTUIZVZIV-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2-fluorophenyl)-2-methyl-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-fluorophenyl)-1,4-thiazepane
CID 66219257
5-ethyl-3-(2-fluorophenyl)-2-methylthiomorpholine
CID 112680184
(2R)-2-(2-fluorophenyl)pyrrolidine;methane
CID 161076171
(2S)-2-(2-fluorophenyl)pyrrolidine;hydrochloride
CID 66518510
3-cyclopropyl-2-methyl-1,4-thiazepane
CID 66218764
2-(2-methoxyphenyl)-1,3-thiazinane
CID 66219247
(1S,4aS,8aR)-1-(2-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 40530308
2-naphthalen-2-yl-1,3-thiazinane
CID 66218515
2-(2-fluorophenyl)-4-methylazetidine
CID 116822055
5-(2-fluorophenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-8-ol
CID 22767497
2-(4-chloro-3-fluorophenyl)-1,3-thiazinane
CID 66219496
hydron;2-(4-methylphenyl)-1,3-thiazinane;chloride
CID 50986722

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-methyl-1,4-thiazepane?
The IUPAC name of 3-(2-fluorophenyl)-2-methyl-1,4-thiazepane (CID 112680172) is 3-(2-fluorophenyl)-2-methyl-1,4-thiazepane.
What is the SMILES notation for 3-(2-fluorophenyl)-2-methyl-1,4-thiazepane?
The canonical SMILES for 3-(2-fluorophenyl)-2-methyl-1,4-thiazepane is CC1SCCCNC1c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-2-methyl-1,4-thiazepane?
The InChIKey is OLVUSRTUIZVZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNS/c1-9-12(14-7-4-8-15-9)10-5-2-3-6-11(10)13/h2-3,5-6,9,12,14H,4,7-8H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-2-methyl-1,4-thiazepane?
3-(2-fluorophenyl)-2-methyl-1,4-thiazepane has a molecular weight of 225.33 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-methyl-1,4-thiazepane is sourced from PubChem (CID 112680172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).