(6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine

C9H8FNO2S — CID 117122521

IUPAC(6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine
SMILESNCC1=Cc2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C9H8FNO2S/c10-7-2-1-6-3-8(5-11)14(12,13)9(6)4-7/h1-4H,5,11H2
InChIKeySBDKTAWLOLYMPX-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.91
Rot. Bonds1

About (6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine

(6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine (PubChem CID 117122521) has the molecular formula C9H8FNO2S and a molecular weight of 213.23 g/mol. Its IUPAC name is (6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine
PubChem CID117122521
Molecular FormulaC9H8FNO2S
Molecular Weight213.23 g/mol
Exact Mass213.03
IUPAC Name(6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine
SMILESNCC1=Cc2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C9H8FNO2S/c10-7-2-1-6-3-8(5-11)14(12,13)9(6)4-7/h1-4H,5,11H2
InChIKeySBDKTAWLOLYMPX-UHFFFAOYSA-N
XLogP0.91
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine?
The IUPAC name of (6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine (CID 117122521) is (6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for (6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for (6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine is NCC1=Cc2ccc(F)cc2S1(=O)=O.
What is the InChIKey of (6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine?
The InChIKey is SBDKTAWLOLYMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2S/c10-7-2-1-6-3-8(5-11)14(12,13)9(6)4-7/h1-4H,5,11H2.
What are the key properties of (6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine?
(6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine has a molecular weight of 213.23 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 117122521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).