(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine

C9H11NO2S — CID 43522999

IUPAC(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine
SMILESNCC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H11NO2S/c10-5-7-6-13(11,12)9-4-2-1-3-8(7)9/h1-4,7H,5-6,10H2
InChIKeyMYQGSPPNUJYZPP-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.52
Rot. Bonds1

About (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine

(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine (PubChem CID 43522999) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine.

Molecular Properties

Compound Name(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine
PubChem CID43522999
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine
SMILESNCC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H11NO2S/c10-5-7-6-13(11,12)9-4-2-1-3-8(7)9/h1-4,7H,5-6,10H2
InChIKeyMYQGSPPNUJYZPP-UHFFFAOYSA-N
XLogP0.52
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine?
The IUPAC name of (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine (CID 43522999) is (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine.
What is the SMILES notation for (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine?
The canonical SMILES for (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine is NCC1CS(=O)(=O)c2ccccc21.
What is the InChIKey of (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine?
The InChIKey is MYQGSPPNUJYZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c10-5-7-6-13(11,12)9-4-2-1-3-8(7)9/h1-4,7H,5-6,10H2.
What are the key properties of (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine?
(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine has a molecular weight of 197.26 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanamine is sourced from PubChem (CID 43522999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).