2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine

C13H17NOS — CID 84698988

IUPAC2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine
SMILESCC1(C)Oc2c(cccc2C2CCCN2)S1
InChIInChI=1S/C13H17NOS/c1-13(2)15-12-9(10-6-4-8-14-10)5-3-7-11(12)16-13/h3,5,7,10,14H,4,6,8H2,1-2H3
InChIKeyBBMPVQLAKLOJRM-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.33
Rot. Bonds1

About 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine

2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine (PubChem CID 84698988) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine
PubChem CID84698988
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine
SMILESCC1(C)Oc2c(cccc2C2CCCN2)S1
InChIInChI=1S/C13H17NOS/c1-13(2)15-12-9(10-6-4-8-14-10)5-3-7-11(12)16-13/h3,5,7,10,14H,4,6,8H2,1-2H3
InChIKeyBBMPVQLAKLOJRM-UHFFFAOYSA-N
XLogP3.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid
CID 117448068
(2S)-2-(2,3-dibromophenyl)pyrrolidine
CID 131217135
(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 51716217
2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine
CID 117377648
2-bromo-6-[(2S)-pyrrolidin-2-yl]phenol
CID 66519675
(2S)-2-(2-chloro-3-methylphenyl)pyrrolidine
CID 55274966
(2R)-2-(1,3-benzodioxol-4-yl)piperidine;hydrochloride
CID 171195463
2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile
CID 130644804
2-(2-bromo-3-methoxyphenyl)piperidine
CID 84712674
2-(2-bromo-3-fluorophenyl)piperidine
CID 84709368
(2S)-2-(1-benzothiophen-7-yl)pyrrolidine
CID 97053087
2-(1-benzothiophen-4-yl)pyrrolidine
CID 130002053

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine?
The IUPAC name of 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine (CID 84698988) is 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine?
The canonical SMILES for 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine is CC1(C)Oc2c(cccc2C2CCCN2)S1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine?
The InChIKey is BBMPVQLAKLOJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-13(2)15-12-9(10-6-4-8-14-10)5-3-7-11(12)16-13/h3,5,7,10,14H,4,6,8H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine?
2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine has a molecular weight of 235.35 g/mol, XLogP of 3.33, 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-7-yl)pyrrolidine is sourced from PubChem (CID 84698988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).