3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane

C14H19NO2S — CID 66233978

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane
SMILESCC1CCSCC(c2ccc3c(c2)OCCO3)N1
InChIInChI=1S/C14H19NO2S/c1-10-4-7-18-9-12(15-10)11-2-3-13-14(8-11)17-6-5-16-13/h2-3,8,10,12,15H,4-7,9H2,1H3
InChIKeyDXBUOQBRGKWVDR-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.61
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane (PubChem CID 66233978) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane
PubChem CID66233978
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane
SMILESCC1CCSCC(c2ccc3c(c2)OCCO3)N1
InChIInChI=1S/C14H19NO2S/c1-10-4-7-18-9-12(15-10)11-2-3-13-14(8-11)17-6-5-16-13/h2-3,8,10,12,15H,4-7,9H2,1H3
InChIKeyDXBUOQBRGKWVDR-UHFFFAOYSA-N
XLogP2.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-5-methyl-1,4-thiazepane
CID 66234655
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylmorpholine
CID 82291102
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazinane 1,1-dioxide
CID 66217458
3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane
CID 66232168
3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane
CID 66234884
5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 82158646
2-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 5210314
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-oxazepane
CID 83188382
3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane
CID 82780619
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylmorpholine
CID 43174749
3-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidine
CID 82281355
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane
CID 66234676

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane (CID 66233978) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane is CC1CCSCC(c2ccc3c(c2)OCCO3)N1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane?
The InChIKey is DXBUOQBRGKWVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10-4-7-18-9-12(15-10)11-2-3-13-14(8-11)17-6-5-16-13/h2-3,8,10,12,15H,4-7,9H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane has a molecular weight of 265.38 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane is sourced from PubChem (CID 66233978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).