3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane

C12H15ClFNS — CID 66225941

IUPAC3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane
SMILESCC1CNC(c2ccc(F)c(Cl)c2)CSC1
InChIInChI=1S/C12H15ClFNS/c1-8-5-15-12(7-16-6-8)9-2-3-11(14)10(13)4-9/h2-4,8,12,15H,5-7H2,1H3
InChIKeyRJRZBTADVOKHOZ-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.49
Rot. Bonds1

About 3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane

3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane (PubChem CID 66225941) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane
PubChem CID66225941
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC Name3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane
SMILESCC1CNC(c2ccc(F)c(Cl)c2)CSC1
InChIInChI=1S/C12H15ClFNS/c1-8-5-15-12(7-16-6-8)9-2-3-11(14)10(13)4-9/h2-4,8,12,15H,5-7H2,1H3
InChIKeyRJRZBTADVOKHOZ-UHFFFAOYSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane (CID 66225941) is 3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane is CC1CNC(c2ccc(F)c(Cl)c2)CSC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane?
The InChIKey is RJRZBTADVOKHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/c1-8-5-15-12(7-16-6-8)9-2-3-11(14)10(13)4-9/h2-4,8,12,15H,5-7H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane?
3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane has a molecular weight of 259.78 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-6-methyl-1,4-thiazepane is sourced from PubChem (CID 66225941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).