2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine

C13H17NO3S — CID 114745990

IUPAC2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine
SMILESNC(c1cccc2c1OCC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO3S/c14-12(10-5-7-18(15,16)8-10)11-3-1-2-9-4-6-17-13(9)11/h1-3,10,12H,4-8,14H2
InChIKeyPPZIHATVMKTVNQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.06
Rot. Bonds2

About 2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine

2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 114745990) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID114745990
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine
SMILESNC(c1cccc2c1OCC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO3S/c14-12(10-5-7-18(15,16)8-10)11-3-1-2-9-4-6-17-13(9)11/h1-3,10,12H,4-8,14H2
InChIKeyPPZIHATVMKTVNQ-UHFFFAOYSA-N
XLogP1.06
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl(2,3-dihydro-1-benzofuran-7-yl)methanamine
CID 114744914
N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 114745996
(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanamine
CID 64507240
2,3-dihydro-1-benzofuran-7-yl-(3-methylcyclohexyl)methanamine
CID 114745190
cycloheptyl(3,4-dihydro-2H-chromen-8-yl)methanamine
CID 114745566
3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine
CID 105049108
(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 79977858
3,4-dihydro-2H-chromen-8-yl-(4,4-dimethylcyclohexyl)methanamine
CID 114745561
2-amino-1-(2,3-dihydro-1-benzofuran-7-yl)ethanol
CID 102547105
[2-cycloheptyl-1-(2,3-dihydro-1-benzofuran-7-yl)ethyl]hydrazine
CID 105341787
1-(2,3-dihydro-1-benzofuran-7-yl)-2,2,2-trifluoroethanamine
CID 112704592
[cycloheptyl(2,3-dihydro-1-benzofuran-7-yl)methyl]hydrazine
CID 105232138

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of 2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine (CID 114745990) is 2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for 2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine is NC(c1cccc2c1OCC2)C1CCS(=O)(=O)C1.
What is the InChIKey of 2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is PPZIHATVMKTVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c14-12(10-5-7-18(15,16)8-10)11-3-1-2-9-4-6-17-13(9)11/h1-3,10,12H,4-8,14H2.
What are the key properties of 2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine?
2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 267.35 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 114745990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).