N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine

C12H15NO3S — CID 113373403

IUPACN-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine
SMILESO=S1(=O)CCC(Nc2ccc3c(c2)COC3)C1
InChIInChI=1S/C12H15NO3S/c14-17(15)4-3-12(8-17)13-11-2-1-9-6-16-7-10(9)5-11/h1-2,5,12-13H,3-4,6-8H2
InChIKeyVCBZJZDVTNQCRU-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.32
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine

N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine (PubChem CID 113373403) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine
PubChem CID113373403
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine
SMILESO=S1(=O)CCC(Nc2ccc3c(c2)COC3)C1
InChIInChI=1S/C12H15NO3S/c14-17(15)4-3-12(8-17)13-11-2-1-9-6-16-7-10(9)5-11/h1-2,5,12-13H,3-4,6-8H2
InChIKeyVCBZJZDVTNQCRU-UHFFFAOYSA-N
XLogP1.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 7116120
6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione
CID 63162940
5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione
CID 43197052
N-(1,1-dioxothiolan-3-yl)dibenzofuran-2-amine
CID 60708524
2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54867399
2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
CID 43348079
4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine
CID 55232141
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 60708678
N-(4-methylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 24693954
(3R)-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiolan-3-amine
CID 7116118
N-[3-[(1,1-dioxothiolan-3-yl)amino]phenyl]acetamide
CID 24704399

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine (CID 113373403) is N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine is O=S1(=O)CCC(Nc2ccc3c(c2)COC3)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine?
The InChIKey is VCBZJZDVTNQCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-17(15)4-3-12(8-17)13-11-2-1-9-6-16-7-10(9)5-11/h1-2,5,12-13H,3-4,6-8H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine?
N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine has a molecular weight of 253.32 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine is sourced from PubChem (CID 113373403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).