1-sulfanyl-1λ4-thia-2,3-diazacyclopentene

C2H6N2S2 — CID 87894694

IUPAC1-sulfanyl-1λ4-thia-2,3-diazacyclopentene
SMILESSS1=NNCC1
InChIInChI=1S/C2H6N2S2/c5-6-2-1-3-4-6/h3H,1-2H2,(H,4,5)
InChIKeyAFBBXLKFLPOJRQ-UHFFFAOYSA-N
MW122.22 g/mol
LogP0.15
Rot. Bonds

About 1-sulfanyl-1λ4-thia-2,3-diazacyclopentene

1-sulfanyl-1λ4-thia-2,3-diazacyclopentene (PubChem CID 87894694) has the molecular formula C2H6N2S2 and a molecular weight of 122.22 g/mol. Its IUPAC name is 1-sulfanyl-1λ4-thia-2,3-diazacyclopentene.

Molecular Properties

Compound Name1-sulfanyl-1λ4-thia-2,3-diazacyclopentene
PubChem CID87894694
Molecular FormulaC2H6N2S2
Molecular Weight122.22 g/mol
Exact Mass122.00
IUPAC Name1-sulfanyl-1λ4-thia-2,3-diazacyclopentene
SMILESSS1=NNCC1
InChIInChI=1S/C2H6N2S2/c5-6-2-1-3-4-6/h3H,1-2H2,(H,4,5)
InChIKeyAFBBXLKFLPOJRQ-UHFFFAOYSA-N
XLogP0.15
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.22
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanyl-1λ4-thia-2,3-diazacyclopentene?
The IUPAC name of 1-sulfanyl-1λ4-thia-2,3-diazacyclopentene (CID 87894694) is 1-sulfanyl-1λ4-thia-2,3-diazacyclopentene.
What is the SMILES notation for 1-sulfanyl-1λ4-thia-2,3-diazacyclopentene?
The canonical SMILES for 1-sulfanyl-1λ4-thia-2,3-diazacyclopentene is SS1=NNCC1.
What is the InChIKey of 1-sulfanyl-1λ4-thia-2,3-diazacyclopentene?
The InChIKey is AFBBXLKFLPOJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N2S2/c5-6-2-1-3-4-6/h3H,1-2H2,(H,4,5).
What are the key properties of 1-sulfanyl-1λ4-thia-2,3-diazacyclopentene?
1-sulfanyl-1λ4-thia-2,3-diazacyclopentene has a molecular weight of 122.22 g/mol, XLogP of 0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyl-1λ4-thia-2,3-diazacyclopentene is sourced from PubChem (CID 87894694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).