2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile

C9H7N3O2S2 — CID 18580080

IUPAC2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile
SMILESN#CCSC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C9H7N3O2S2/c10-5-6-15-9-11-7-3-1-2-4-8(7)16(13,14)12-9/h1-4H,6H2,(H,11,12)
InChIKeyGGSIDIYHASZLPK-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.41
Rot. Bonds1

About 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile

2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile (PubChem CID 18580080) has the molecular formula C9H7N3O2S2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile
PubChem CID18580080
Molecular FormulaC9H7N3O2S2
Molecular Weight253.31 g/mol
Exact Mass253.00
IUPAC Name2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile
SMILESN#CCSC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C9H7N3O2S2/c10-5-6-15-9-11-7-3-1-2-4-8(7)16(13,14)12-9/h1-4H,6H2,(H,11,12)
InChIKeyGGSIDIYHASZLPK-UHFFFAOYSA-N
XLogP1.41
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile (CID 18580080) is 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile is N#CCSC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile?
The InChIKey is GGSIDIYHASZLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S2/c10-5-6-15-9-11-7-3-1-2-4-8(7)16(13,14)12-9/h1-4H,6H2,(H,11,12).
What are the key properties of 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile?
2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile has a molecular weight of 253.31 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 18580080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).