2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine

C12H15NOS — CID 117316958

IUPAC2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine
SMILESc1cc2c(cc1CC1CCCN1)OCS2
InChIInChI=1S/C12H15NOS/c1-2-10(13-5-1)6-9-3-4-12-11(7-9)14-8-15-12/h3-4,7,10,13H,1-2,5-6,8H2
InChIKeyVTZAYQHTHOVAKE-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.42
Rot. Bonds2

About 2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine

2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine (PubChem CID 117316958) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine
PubChem CID117316958
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine
SMILESc1cc2c(cc1CC1CCCN1)OCS2
InChIInChI=1S/C12H15NOS/c1-2-10(13-5-1)6-9-3-4-12-11(7-9)14-8-15-12/h3-4,7,10,13H,1-2,5-6,8H2
InChIKeyVTZAYQHTHOVAKE-UHFFFAOYSA-N
XLogP2.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 116998930
6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82231447
2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 117490561
2-[(4-methylphenyl)methyl]pyrrolidine
CID 3510571
(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 58580794
2-fluoro-4-(pyrrolidin-2-ylmethyl)aniline
CID 84665550
2-fluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 82606233
6-(pyrrolidin-2-ylmethyl)-1H-indole
CID 10198107
2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperidine
CID 117360963
(2S)-2-[(3-chlorophenyl)methyl]pyrrolidine
CID 7022802
6-(pyrrolidin-2-ylmethyl)-2,1-benzoxazole
CID 84776812
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 104687986

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine?
The IUPAC name of 2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine (CID 117316958) is 2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine.
What is the SMILES notation for 2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine?
The canonical SMILES for 2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine is c1cc2c(cc1CC1CCCN1)OCS2.
What is the InChIKey of 2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine?
The InChIKey is VTZAYQHTHOVAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-2-10(13-5-1)6-9-3-4-12-11(7-9)14-8-15-12/h3-4,7,10,13H,1-2,5-6,8H2.
What are the key properties of 2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine?
2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine has a molecular weight of 221.32 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxathiol-6-ylmethyl)pyrrolidine is sourced from PubChem (CID 117316958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).