2-methyl-1-thia-2-azonia-3-azanidacyclopentane

C3H8N2S — CID 163796585

IUPAC2-methyl-1-thia-2-azonia-3-azanidacyclopentane
SMILESC[NH+]1[N-]CCS1
InChIInChI=1S/C3H8N2S/c1-5-4-2-3-6-5/h5H,2-3H2,1H3
InChIKeyNBIRMYMKANODFV-UHFFFAOYSA-N
MW104.18 g/mol
LogP-0.55
Rot. Bonds

About 2-methyl-1-thia-2-azonia-3-azanidacyclopentane

2-methyl-1-thia-2-azonia-3-azanidacyclopentane (PubChem CID 163796585) has the molecular formula C3H8N2S and a molecular weight of 104.18 g/mol. Its IUPAC name is 2-methyl-1-thia-2-azonia-3-azanidacyclopentane.

Molecular Properties

Compound Name2-methyl-1-thia-2-azonia-3-azanidacyclopentane
PubChem CID163796585
Molecular FormulaC3H8N2S
Molecular Weight104.18 g/mol
Exact Mass104.04
IUPAC Name2-methyl-1-thia-2-azonia-3-azanidacyclopentane
SMILESC[NH+]1[N-]CCS1
InChIInChI=1S/C3H8N2S/c1-5-4-2-3-6-5/h5H,2-3H2,1H3
InChIKeyNBIRMYMKANODFV-UHFFFAOYSA-N
XLogP-0.55
TPSA18.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.18
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-thia-2-azonia-3-azanidacyclopentane?
The IUPAC name of 2-methyl-1-thia-2-azonia-3-azanidacyclopentane (CID 163796585) is 2-methyl-1-thia-2-azonia-3-azanidacyclopentane.
What is the SMILES notation for 2-methyl-1-thia-2-azonia-3-azanidacyclopentane?
The canonical SMILES for 2-methyl-1-thia-2-azonia-3-azanidacyclopentane is C[NH+]1[N-]CCS1.
What is the InChIKey of 2-methyl-1-thia-2-azonia-3-azanidacyclopentane?
The InChIKey is NBIRMYMKANODFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2S/c1-5-4-2-3-6-5/h5H,2-3H2,1H3.
What are the key properties of 2-methyl-1-thia-2-azonia-3-azanidacyclopentane?
2-methyl-1-thia-2-azonia-3-azanidacyclopentane has a molecular weight of 104.18 g/mol, XLogP of -0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-thia-2-azonia-3-azanidacyclopentane is sourced from PubChem (CID 163796585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).