3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile

C14H15NO3S — CID 115337683

IUPAC3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(CC2COc3ccccc32)CCS(=O)(=O)C1
InChIInChI=1S/C14H15NO3S/c15-9-14(5-6-19(16,17)10-14)7-11-8-18-13-4-2-1-3-12(11)13/h1-4,11H,5-8,10H2
InChIKeyPSCPCAIDDWECLK-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.88
Rot. Bonds2

About 3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile

3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115337683) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID115337683
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(CC2COc3ccccc32)CCS(=O)(=O)C1
InChIInChI=1S/C14H15NO3S/c15-9-14(5-6-19(16,17)10-14)7-11-8-18-13-4-2-1-3-12(11)13/h1-4,11H,5-8,10H2
InChIKeyPSCPCAIDDWECLK-UHFFFAOYSA-N
XLogP1.88
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile
CID 79218364
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)cyclopropan-1-amine
CID 79220094
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)cyclooctan-1-amine
CID 80604001
3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile
CID 115337707
3-(2,3-dihydro-1-benzofuran-3-yl)propanenitrile
CID 79229340
4-(2,3-dihydro-1-benzofuran-3-ylmethyl)oxan-4-amine
CID 79219418
3-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 79229573
1-[1-(2,3-dihydro-1-benzofuran-3-ylmethyl)cyclopentyl]-N-methylmethanamine
CID 79229912
[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)oxan-4-yl]methanamine
CID 79229754
3-(2,3-dihydro-1-benzofuran-3-ylmethyl)oxolan-3-amine
CID 79220520
2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile
CID 79226604
3-benzyl-2,3-dihydro-1-benzofuran
CID 11356275

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile (CID 115337683) is 3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile is N#CC1(CC2COc3ccccc32)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is PSCPCAIDDWECLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c15-9-14(5-6-19(16,17)10-14)7-11-8-18-13-4-2-1-3-12(11)13/h1-4,11H,5-8,10H2.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile?
3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 277.34 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115337683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).