3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide

C8H10N2O2S — CID 89446414

IUPAC3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide
SMILESC#CC1C(C#C)N(C)S(=O)(=O)N1C
InChIInChI=1S/C8H10N2O2S/c1-5-7-8(6-2)10(4)13(11,12)9(7)3/h1-2,7-8H,3-4H3
InChIKeyVUJUERSHYIBPHI-UHFFFAOYSA-N
MW198.25 g/mol
LogP-0.89
Rot. Bonds

About 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide

3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide (PubChem CID 89446414) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide.

Molecular Properties

Compound Name3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide
PubChem CID89446414
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide
SMILESC#CC1C(C#C)N(C)S(=O)(=O)N1C
InChIInChI=1S/C8H10N2O2S/c1-5-7-8(6-2)10(4)13(11,12)9(7)3/h1-2,7-8H,3-4H3
InChIKeyVUJUERSHYIBPHI-UHFFFAOYSA-N
XLogP-0.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide?
The IUPAC name of 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide (CID 89446414) is 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide.
What is the SMILES notation for 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide?
The canonical SMILES for 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide is C#CC1C(C#C)N(C)S(=O)(=O)N1C.
What is the InChIKey of 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide?
The InChIKey is VUJUERSHYIBPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-5-7-8(6-2)10(4)13(11,12)9(7)3/h1-2,7-8H,3-4H3.
What are the key properties of 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide?
3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide has a molecular weight of 198.25 g/mol, XLogP of -0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 89446414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).