3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide

C14H21NO3S — CID 66224688

IUPAC3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide
SMILESCOc1ccc(OC)c(C2CS(=O)C(C)CCN2)c1
InChIInChI=1S/C14H21NO3S/c1-10-6-7-15-13(9-19(10)16)12-8-11(17-2)4-5-14(12)18-3/h4-5,8,10,13,15H,6-7,9H2,1-3H3
InChIKeyIMBDJGFWMSLROQ-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.88
Rot. Bonds3

About 3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide

3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide (PubChem CID 66224688) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide
PubChem CID66224688
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide
SMILESCOc1ccc(OC)c(C2CS(=O)C(C)CCN2)c1
InChIInChI=1S/C14H21NO3S/c1-10-6-7-15-13(9-19(10)16)12-8-11(17-2)4-5-14(12)18-3/h4-5,8,10,13,15H,6-7,9H2,1-3H3
InChIKeyIMBDJGFWMSLROQ-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethoxyphenyl)azetidine
CID 55295985
5-(2,5-dimethoxyphenyl)-2-methylmorpholine
CID 82291906
(4R)-4-(2,5-dimethoxyphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171184283
(2S)-2-(5-bromo-2-methoxyphenyl)azetidine;hydrochloride
CID 171196708
2-(2-bromo-4-methoxyphenyl)azetidine
CID 130534303
4-methoxy-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 14857735
(2R)-2-(5-chloro-2-methoxyphenyl)azetidine
CID 130700995
(2R)-2-(2-fluoro-5-methoxyphenyl)azetidine;hydrochloride
CID 171197365
(2R)-2-(2-iodo-5-methoxyphenyl)azetidine
CID 130626622
(2S)-2-(2,4-dimethoxyphenyl)piperidine
CID 7022848
(2R)-2-[2-methoxy-5-(trifluoromethoxy)phenyl]pyrrolidine;hydrochloride
CID 171196000
2-[(2S)-azetidin-2-yl]-4-methoxyphenol;hydrochloride
CID 171196735

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide (CID 66224688) is 3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide is COc1ccc(OC)c(C2CS(=O)C(C)CCN2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide?
The InChIKey is IMBDJGFWMSLROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10-6-7-15-13(9-19(10)16)12-8-11(17-2)4-5-14(12)18-3/h4-5,8,10,13,15H,6-7,9H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide?
3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide has a molecular weight of 283.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66224688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).