3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane

C14H21NO2S — CID 66226613

IUPAC3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane
SMILESCOc1ccc(C2CSCC(C)CN2)c(OC)c1
InChIInChI=1S/C14H21NO2S/c1-10-7-15-13(9-18-8-10)12-5-4-11(16-2)6-14(12)17-3/h4-6,10,13,15H,7-9H2,1-3H3
InChIKeyFIEXJKALRCGATD-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.72
Rot. Bonds3

About 3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane

3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane (PubChem CID 66226613) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane
PubChem CID66226613
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane
SMILESCOc1ccc(C2CSCC(C)CN2)c(OC)c1
InChIInChI=1S/C14H21NO2S/c1-10-7-15-13(9-18-8-10)12-5-4-11(16-2)6-14(12)17-3/h4-6,10,13,15H,7-9H2,1-3H3
InChIKeyFIEXJKALRCGATD-UHFFFAOYSA-N
XLogP2.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,4-dimethoxyphenyl)piperidine
CID 7022848
(2R)-2-(2,4-dimethoxyphenyl)piperidine;hydrochloride
CID 171195361
(2R)-2-(2,4-dimethoxyphenyl)piperazine;hydrochloride
CID 171194245
3-(2,4-dichlorophenyl)-6-methyl-1,4-thiazepane
CID 66227289
(3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one
CID 66748791
3-(4-bromo-2-chlorophenyl)-6-methyl-1,4-thiazepane
CID 82780735
7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one
CID 82297415
(2S,5S)-5-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-oxazolidine
CID 2447530
(2S,4S)-2-(3-methoxyphenyl)-4-methylpyrrolidine
CID 82403223
2-(2,4-dimethoxyphenyl)-3-methylmorpholine
CID 82291917
5-(2,5-dimethoxyphenyl)-2-methylmorpholine
CID 82291906
3-(2,4-dimethoxyphenyl)pyrrolidine;hydrochloride
CID 169498250

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane (CID 66226613) is 3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane is COc1ccc(C2CSCC(C)CN2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane?
The InChIKey is FIEXJKALRCGATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10-7-15-13(9-18-8-10)12-5-4-11(16-2)6-14(12)17-3/h4-6,10,13,15H,7-9H2,1-3H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane?
3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane has a molecular weight of 267.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane is sourced from PubChem (CID 66226613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).