3-methyl-3-thionitrosopyrrole

C5H6N2S — CID 89116332

IUPAC3-methyl-3-thionitrosopyrrole
SMILESCC1(N=S)C=CN=C1
InChIInChI=1S/C5H6N2S/c1-5(7-8)2-3-6-4-5/h2-4H,1H3
InChIKeySWAVFEHCOUGVFD-UHFFFAOYSA-N
MW126.18 g/mol
LogP1.07
Rot. Bonds1

About 3-methyl-3-thionitrosopyrrole

3-methyl-3-thionitrosopyrrole (PubChem CID 89116332) has the molecular formula C5H6N2S and a molecular weight of 126.18 g/mol. Its IUPAC name is 3-methyl-3-thionitrosopyrrole.

Molecular Properties

Compound Name3-methyl-3-thionitrosopyrrole
PubChem CID89116332
Molecular FormulaC5H6N2S
Molecular Weight126.18 g/mol
Exact Mass126.03
IUPAC Name3-methyl-3-thionitrosopyrrole
SMILESCC1(N=S)C=CN=C1
InChIInChI=1S/C5H6N2S/c1-5(7-8)2-3-6-4-5/h2-4H,1H3
InChIKeySWAVFEHCOUGVFD-UHFFFAOYSA-N
XLogP1.07
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-thionitrosopyrrole?
The IUPAC name of 3-methyl-3-thionitrosopyrrole (CID 89116332) is 3-methyl-3-thionitrosopyrrole.
What is the SMILES notation for 3-methyl-3-thionitrosopyrrole?
The canonical SMILES for 3-methyl-3-thionitrosopyrrole is CC1(N=S)C=CN=C1.
What is the InChIKey of 3-methyl-3-thionitrosopyrrole?
The InChIKey is SWAVFEHCOUGVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S/c1-5(7-8)2-3-6-4-5/h2-4H,1H3.
What are the key properties of 3-methyl-3-thionitrosopyrrole?
3-methyl-3-thionitrosopyrrole has a molecular weight of 126.18 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-thionitrosopyrrole is sourced from PubChem (CID 89116332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).