2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane

C12H17NOS — CID 145138544

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane
SMILESS.c1ccc2c(c1)CCOC2C1CCN1
InChIInChI=1S/C12H15NO.H2S/c1-2-4-10-9(3-1)6-8-14-12(10)11-5-7-13-11;/h1-4,11-13H,5-8H2;1H2
InChIKeyJGYJOKZQWLBPTR-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.78
Rot. Bonds1

About 2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane

2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane (PubChem CID 145138544) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane
PubChem CID145138544
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane
SMILESS.c1ccc2c(c1)CCOC2C1CCN1
InChIInChI=1S/C12H15NO.H2S/c1-2-4-10-9(3-1)6-8-14-12(10)11-5-7-13-11;/h1-4,11-13H,5-8H2;1H2
InChIKeyJGYJOKZQWLBPTR-UHFFFAOYSA-N
XLogP1.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine
CID 122456694
(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 165068397
(2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 158515907
(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 165068401
3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 122456658
3-[(1S)-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 122456651
(2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine
CID 122456791
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine
CID 122456819
2-(5-fluoro-3,4-dihydro-1H-isochromen-1-yl)azetidine
CID 145138550
(2R)-2-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122456753
2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122456666
1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 174787793

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane (CID 145138544) is 2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane is S.c1ccc2c(c1)CCOC2C1CCN1.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane?
The InChIKey is JGYJOKZQWLBPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.H2S/c1-2-4-10-9(3-1)6-8-14-12(10)11-5-7-13-11;/h1-4,11-13H,5-8H2;1H2.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane?
2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane has a molecular weight of 223.34 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane is sourced from PubChem (CID 145138544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).