2-sulfanylidenethiadiazolidin-2-ium-5-thiol

C2H5N2S3+ — CID 57029282

IUPAC2-sulfanylidenethiadiazolidin-2-ium-5-thiol
SMILESS=[N+]1NCC(S)S1
InChIInChI=1S/C2H4N2S3/c5-2-1-3-4(6)7-2/h2H,1H2,(H-,3,5,6)/p+1
InChIKeyDIGZQBGZKWQZLP-UHFFFAOYSA-O
MW153.28 g/mol
LogP0.15
Rot. Bonds

About 2-sulfanylidenethiadiazolidin-2-ium-5-thiol

2-sulfanylidenethiadiazolidin-2-ium-5-thiol (PubChem CID 57029282) has the molecular formula C2H5N2S3+ and a molecular weight of 153.28 g/mol. Its IUPAC name is 2-sulfanylidenethiadiazolidin-2-ium-5-thiol.

Molecular Properties

Compound Name2-sulfanylidenethiadiazolidin-2-ium-5-thiol
PubChem CID57029282
Molecular FormulaC2H5N2S3+
Molecular Weight153.28 g/mol
Exact Mass152.96
IUPAC Name2-sulfanylidenethiadiazolidin-2-ium-5-thiol
SMILESS=[N+]1NCC(S)S1
InChIInChI=1S/C2H4N2S3/c5-2-1-3-4(6)7-2/h2H,1H2,(H-,3,5,6)/p+1
InChIKeyDIGZQBGZKWQZLP-UHFFFAOYSA-O
XLogP0.15
TPSA15.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.28
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidenethiadiazolidin-2-ium-5-thiol?
The IUPAC name of 2-sulfanylidenethiadiazolidin-2-ium-5-thiol (CID 57029282) is 2-sulfanylidenethiadiazolidin-2-ium-5-thiol.
What is the SMILES notation for 2-sulfanylidenethiadiazolidin-2-ium-5-thiol?
The canonical SMILES for 2-sulfanylidenethiadiazolidin-2-ium-5-thiol is S=[N+]1NCC(S)S1.
What is the InChIKey of 2-sulfanylidenethiadiazolidin-2-ium-5-thiol?
The InChIKey is DIGZQBGZKWQZLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C2H4N2S3/c5-2-1-3-4(6)7-2/h2H,1H2,(H-,3,5,6)/p+1.
What are the key properties of 2-sulfanylidenethiadiazolidin-2-ium-5-thiol?
2-sulfanylidenethiadiazolidin-2-ium-5-thiol has a molecular weight of 153.28 g/mol, XLogP of 0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidenethiadiazolidin-2-ium-5-thiol is sourced from PubChem (CID 57029282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).