(2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine

C15H21NO3S — CID 64905167

IUPAC(2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine
SMILESCC1(C)Cc2cc(C(N)C3CCS(=O)(=O)C3)ccc2O1
InChIInChI=1S/C15H21NO3S/c1-15(2)8-12-7-10(3-4-13(12)19-15)14(16)11-5-6-20(17,18)9-11/h3-4,7,11,14H,5-6,8-9,16H2,1-2H3
InChIKeySTYSTWLIULHYQX-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.83
Rot. Bonds2

About (2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine

(2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 64905167) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID64905167
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine
SMILESCC1(C)Cc2cc(C(N)C3CCS(=O)(=O)C3)ccc2O1
InChIInChI=1S/C15H21NO3S/c1-15(2)8-12-7-10(3-4-13(12)19-15)14(16)11-5-6-20(17,18)9-11/h3-4,7,11,14H,5-6,8-9,16H2,1-2H3
InChIKeySTYSTWLIULHYQX-UHFFFAOYSA-N
XLogP1.83
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanamine
CID 64507240
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,4-dioxan-2-yl)methanamine
CID 62804713
5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 64904756
(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 81441963
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(oxolan-3-yl)methanol
CID 62325620
(4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 64905563
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(2,5-dimethylfuran-3-yl)methanamine
CID 62324505
(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol
CID 64506367
4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid
CID 62324698
5-(1-bromo-2-methylpropyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447752
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(2-methylphenyl)methanamine
CID 62326697
5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 107182362

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine (CID 64905167) is (2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine is CC1(C)Cc2cc(C(N)C3CCS(=O)(=O)C3)ccc2O1.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is STYSTWLIULHYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(2)8-12-7-10(3-4-13(12)19-15)14(16)11-5-6-20(17,18)9-11/h3-4,7,11,14H,5-6,8-9,16H2,1-2H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine?
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 295.40 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 64905167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).