3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide

C6H10N2OS — CID 89442134

IUPAC3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide
SMILESC#CC1CN(C)S(=O)N1C
InChIInChI=1S/C6H10N2OS/c1-4-6-5-7(2)10(9)8(6)3/h1,6H,5H2,2-3H3
InChIKeyWPSQDNQEOZMKKB-UHFFFAOYSA-N
MW158.23 g/mol
LogP-0.56
Rot. Bonds

About 3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide

3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide (PubChem CID 89442134) has the molecular formula C6H10N2OS and a molecular weight of 158.23 g/mol. Its IUPAC name is 3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide.

Molecular Properties

Compound Name3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide
PubChem CID89442134
Molecular FormulaC6H10N2OS
Molecular Weight158.23 g/mol
Exact Mass158.05
IUPAC Name3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide
SMILESC#CC1CN(C)S(=O)N1C
InChIInChI=1S/C6H10N2OS/c1-4-6-5-7(2)10(9)8(6)3/h1,6H,5H2,2-3H3
InChIKeyWPSQDNQEOZMKKB-UHFFFAOYSA-N
XLogP-0.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 5-0.56
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-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide?
The IUPAC name of 3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide (CID 89442134) is 3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide.
What is the SMILES notation for 3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide?
The canonical SMILES for 3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide is C#CC1CN(C)S(=O)N1C.
What is the InChIKey of 3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide?
The InChIKey is WPSQDNQEOZMKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2OS/c1-4-6-5-7(2)10(9)8(6)3/h1,6H,5H2,2-3H3.
What are the key properties of 3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide?
3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide has a molecular weight of 158.23 g/mol, XLogP of -0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1-oxide is sourced from PubChem (CID 89442134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).