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

C8H10N2OS — CID 89446630

IUPAC3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide
SMILESC#CC1C(C#C)N(C)S(=O)N1C
InChIInChI=1S/C8H10N2OS/c1-5-7-8(6-2)10(4)12(11)9(7)3/h1-2,7-8H,3-4H3
InChIKeyBENBJVHDSSAJCI-UHFFFAOYSA-N
MW182.25 g/mol
LogP-0.55
Rot. Bonds

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

3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide (PubChem CID 89446630) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide.

Molecular Properties

Compound Name3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide
PubChem CID89446630
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide
SMILESC#CC1C(C#C)N(C)S(=O)N1C
InChIInChI=1S/C8H10N2OS/c1-5-7-8(6-2)10(4)12(11)9(7)3/h1-2,7-8H,3-4H3
InChIKeyBENBJVHDSSAJCI-UHFFFAOYSA-N
XLogP-0.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-oxide?
The IUPAC name of 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide (CID 89446630) is 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide.
What is the SMILES notation for 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide?
The canonical SMILES for 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide is C#CC1C(C#C)N(C)S(=O)N1C.
What is the InChIKey of 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide?
The InChIKey is BENBJVHDSSAJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-5-7-8(6-2)10(4)12(11)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-oxide?
3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide has a molecular weight of 182.25 g/mol, XLogP of -0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide is sourced from PubChem (CID 89446630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).