3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane

C12H15ClFNS — CID 66226046

IUPAC3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane
SMILESCC1CCNC(c2ccc(F)c(Cl)c2)CS1
InChIInChI=1S/C12H15ClFNS/c1-8-4-5-15-12(7-16-8)9-2-3-11(14)10(13)6-9/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyPPOORCVCNVUIMY-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.64
Rot. Bonds1

About 3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane

3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane (PubChem CID 66226046) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane
PubChem CID66226046
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC Name3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane
SMILESCC1CCNC(c2ccc(F)c(Cl)c2)CS1
InChIInChI=1S/C12H15ClFNS/c1-8-4-5-15-12(7-16-8)9-2-3-11(14)10(13)6-9/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyPPOORCVCNVUIMY-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-7-methyl-1,4-thiazepane
CID 66226934
3-(5-fluoro-2-pyridinyl)-7-methyl-1,4-thiazepane
CID 83128831
7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane
CID 66226719
2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine
CID 81165823
4-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-2-one
CID 81156956
3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine
CID 81165667
2-(3-fluoro-4-methylphenyl)-4-methylpiperidine
CID 115502554
2-methyl-5-naphthalen-2-ylthiomorpholine
CID 66244540
2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-1,3-thiazolidine
CID 81165826
2-(3-chloro-4-fluorophenyl)thiomorpholine
CID 82649796
5-(3-chloro-4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 81156599
(2R)-2-(3-chloro-4-methylphenyl)azetidine;hydrochloride
CID 171197250

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane (CID 66226046) is 3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane is CC1CCNC(c2ccc(F)c(Cl)c2)CS1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane?
The InChIKey is PPOORCVCNVUIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/c1-8-4-5-15-12(7-16-8)9-2-3-11(14)10(13)6-9/h2-3,6,8,12,15H,4-5,7H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane?
3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane has a molecular weight of 259.78 g/mol, XLogP of 3.64, 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)-7-methyl-1,4-thiazepane is sourced from PubChem (CID 66226046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).