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

C14H19NOS — CID 117377648

IUPAC2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine
SMILESCC1(C)Oc2cc(C3CCCCN3)ccc2S1
InChIInChI=1S/C14H19NOS/c1-14(2)16-12-9-10(6-7-13(12)17-14)11-5-3-4-8-15-11/h6-7,9,11,15H,3-5,8H2,1-2H3
InChIKeyYDZIJIWYCYUTCB-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.72
Rot. Bonds1

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

2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine (PubChem CID 117377648) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine
PubChem CID117377648
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine
SMILESCC1(C)Oc2cc(C3CCCCN3)ccc2S1
InChIInChI=1S/C14H19NOS/c1-14(2)16-12-9-10(6-7-13(12)17-14)11-5-3-4-8-15-11/h6-7,9,11,15H,3-5,8H2,1-2H3
InChIKeyYDZIJIWYCYUTCB-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine
CID 117377644
(2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine
CID 66519154
2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperidine
CID 117436350
2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 169449503
(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 171196163
2-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 5210314
(2S)-2-(4-bromophenyl)piperidine
CID 7022866
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216
2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine
CID 84698988
(2R)-2-[4-(4-methylphenyl)phenyl]piperidine
CID 165347942
2-(4-tert-butylphenyl)piperidine
CID 4137790
2-[3-(4,4-dimethylcyclohexyl)phenyl]piperidine
CID 117431747

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine?
The IUPAC name of 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine (CID 117377648) is 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine?
The canonical SMILES for 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine is CC1(C)Oc2cc(C3CCCCN3)ccc2S1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine?
The InChIKey is YDZIJIWYCYUTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-14(2)16-12-9-10(6-7-13(12)17-14)11-5-3-4-8-15-11/h6-7,9,11,15H,3-5,8H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine?
2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine has a molecular weight of 249.38 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine is sourced from PubChem (CID 117377648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).