4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide

C7H11NOS2 — CID 88889632

IUPAC4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide
SMILESC#CC1CCS(=O)(=S)N(C)C1
InChIInChI=1S/C7H11NOS2/c1-3-7-4-5-11(9,10)8(2)6-7/h1,7H,4-6H2,2H3
InChIKeyYPFZBOFIMSLZCO-UHFFFAOYSA-N
MW189.30 g/mol
LogP0.23
Rot. Bonds

About 4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide

4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide (PubChem CID 88889632) has the molecular formula C7H11NOS2 and a molecular weight of 189.30 g/mol. Its IUPAC name is 4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide
PubChem CID88889632
Molecular FormulaC7H11NOS2
Molecular Weight189.30 g/mol
Exact Mass189.03
IUPAC Name4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide
SMILESC#CC1CCS(=O)(=S)N(C)C1
InChIInChI=1S/C7H11NOS2/c1-3-7-4-5-11(9,10)8(2)6-7/h1,7H,4-6H2,2H3
InChIKeyYPFZBOFIMSLZCO-UHFFFAOYSA-N
XLogP0.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 50.23
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-methyl-1-sulfanylidenethiazinane 1-oxide?
The IUPAC name of 4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide (CID 88889632) is 4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide.
What is the SMILES notation for 4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide?
The canonical SMILES for 4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide is C#CC1CCS(=O)(=S)N(C)C1.
What is the InChIKey of 4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide?
The InChIKey is YPFZBOFIMSLZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS2/c1-3-7-4-5-11(9,10)8(2)6-7/h1,7H,4-6H2,2H3.
What are the key properties of 4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide?
4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide has a molecular weight of 189.30 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide is sourced from PubChem (CID 88889632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).