3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide

C16H21NO3S — CID 79452117

IUPAC3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(CC3Cc4ccccc4O3)CNC2)C1
InChIInChI=1S/C16H21NO3S/c18-21(19)6-5-13(9-21)16(10-17-11-16)8-14-7-12-3-1-2-4-15(12)20-14/h1-4,13-14,17H,5-11H2
InChIKeyJPKQRQRNAQRCBO-UHFFFAOYSA-N
MW307.41 g/mol
LogP1.40
Rot. Bonds3

About 3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide

3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide (PubChem CID 79452117) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide
PubChem CID79452117
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(CC3Cc4ccccc4O3)CNC2)C1
InChIInChI=1S/C16H21NO3S/c18-21(19)6-5-13(9-21)16(10-17-11-16)8-14-7-12-3-1-2-4-15(12)20-14/h1-4,13-14,17H,5-11H2
InChIKeyJPKQRQRNAQRCBO-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1,1-dioxothiolan-3-yl)-2,4-dihydrochromen-3-yl]methanamine
CID 65406928
3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidine
CID 79460494
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)cyclooctan-1-amine
CID 80603246
3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
CID 79452005
3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide
CID 106734964
3-[3-(ethoxymethyl)azetidin-3-yl]thiolane 1,1-dioxide
CID 103985370
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid
CID 103574935
2-(2-chloroethyl)-2,3-dihydro-1-benzofuran
CID 141218488
3-[3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
CID 79452321
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)cyclopropanamine
CID 43163825
2,3-dihydro-1-benzofuran-2-ylmethyl(dimethyl)azanium chloride
CID 44658129
3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methylcyclopentan-1-amine
CID 116538878

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide (CID 79452117) is 3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C2(CC3Cc4ccccc4O3)CNC2)C1.
What is the InChIKey of 3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide?
The InChIKey is JPKQRQRNAQRCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-21(19)6-5-13(9-21)16(10-17-11-16)8-14-7-12-3-1-2-4-15(12)20-14/h1-4,13-14,17H,5-11H2.
What are the key properties of 3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide?
3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide has a molecular weight of 307.41 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79452117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).