4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane

C7H12N2S3 — CID 89446157

IUPAC4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane
SMILESC#CC1CN(C)S(=S)(=S)N(C)C1
InChIInChI=1S/C7H12N2S3/c1-4-7-5-8(2)12(10,11)9(3)6-7/h1,7H,5-6H2,2-3H3
InChIKeyBRJQXDGGENPDQY-UHFFFAOYSA-N
MW220.39 g/mol
LogP0.02
Rot. Bonds

About 4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane

4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane (PubChem CID 89446157) has the molecular formula C7H12N2S3 and a molecular weight of 220.39 g/mol. Its IUPAC name is 4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane.

Molecular Properties

Compound Name4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane
PubChem CID89446157
Molecular FormulaC7H12N2S3
Molecular Weight220.39 g/mol
Exact Mass220.02
IUPAC Name4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane
SMILESC#CC1CN(C)S(=S)(=S)N(C)C1
InChIInChI=1S/C7H12N2S3/c1-4-7-5-8(2)12(10,11)9(3)6-7/h1,7H,5-6H2,2-3H3
InChIKeyBRJQXDGGENPDQY-UHFFFAOYSA-N
XLogP0.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.39
LogP ≤ 50.02
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 4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane?
The IUPAC name of 4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane (CID 89446157) is 4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane.
What is the SMILES notation for 4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane?
The canonical SMILES for 4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane is C#CC1CN(C)S(=S)(=S)N(C)C1.
What is the InChIKey of 4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane?
The InChIKey is BRJQXDGGENPDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S3/c1-4-7-5-8(2)12(10,11)9(3)6-7/h1,7H,5-6H2,2-3H3.
What are the key properties of 4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane?
4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane has a molecular weight of 220.39 g/mol, XLogP of 0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane is sourced from PubChem (CID 89446157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).