3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine

C14H19NOS — CID 117377644

IUPAC3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine
SMILESCC1(C)Oc2cc(C3CCCNC3)ccc2S1
InChIInChI=1S/C14H19NOS/c1-14(2)16-12-8-10(5-6-13(12)17-14)11-4-3-7-15-9-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3
InChIKeyUBSYISANNBLFJY-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.37
Rot. Bonds1

About 3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine

3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine (PubChem CID 117377644) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine
PubChem CID117377644
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine
SMILESCC1(C)Oc2cc(C3CCCNC3)ccc2S1
InChIInChI=1S/C14H19NOS/c1-14(2)16-12-8-10(5-6-13(12)17-14)11-4-3-7-15-9-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3
InChIKeyUBSYISANNBLFJY-UHFFFAOYSA-N
XLogP3.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine
CID 117377648
3-(1,3-benzodioxol-5-yl)piperidine
CID 66727486
2-bromo-4-piperidin-3-ylaniline
CID 130039466
3-(3-bromo-4-methylphenyl)piperidine
CID 82381644
3-naphthalen-2-ylpiperidine;hydrochloride
CID 45073830
3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine
CID 117497145
2-methyl-4-piperidin-3-ylphenol
CID 84663479
3-[3,4-bis(methylsulfanyl)phenyl]piperidine
CID 117386847
3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine
CID 117365379
3-[4-(thietan-3-yl)phenyl]piperidine
CID 115006012
4-piperidin-3-ylbenzene-1,2-diol;hydrobromide
CID 3046209
3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]piperidine
CID 117408145

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine?
The IUPAC name of 3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine (CID 117377644) is 3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine?
The canonical SMILES for 3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine is CC1(C)Oc2cc(C3CCCNC3)ccc2S1.
What is the InChIKey of 3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine?
The InChIKey is UBSYISANNBLFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-14(2)16-12-8-10(5-6-13(12)17-14)11-4-3-7-15-9-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3.
What are the key properties of 3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine?
3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine has a molecular weight of 249.38 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine is sourced from PubChem (CID 117377644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).