4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide

C6H9NOS2 — CID 89442160

IUPAC4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide
SMILESC#CC1CN(C)S(=O)(=S)C1
InChIInChI=1S/C6H9NOS2/c1-3-6-4-7(2)10(8,9)5-6/h1,6H,4-5H2,2H3
InChIKeyAHEPCDOLRYBBMA-UHFFFAOYSA-N
MW175.28 g/mol
LogP-0.16
Rot. Bonds

About 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide

4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide (PubChem CID 89442160) has the molecular formula C6H9NOS2 and a molecular weight of 175.28 g/mol. Its IUPAC name is 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide
PubChem CID89442160
Molecular FormulaC6H9NOS2
Molecular Weight175.28 g/mol
Exact Mass175.01
IUPAC Name4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide
SMILESC#CC1CN(C)S(=O)(=S)C1
InChIInChI=1S/C6H9NOS2/c1-3-6-4-7(2)10(8,9)5-6/h1,6H,4-5H2,2H3
InChIKeyAHEPCDOLRYBBMA-UHFFFAOYSA-N
XLogP-0.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide
CID 88889632
4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane
CID 89446157
5-ethynyl-2-methylthiazinane 1,1-dioxide
CID 89442289
3-ethynyl-2,5-dimethyl-1,2,5-thiadiazolidine 1,1-dioxide
CID 89442139
3-ethynyl-1-methylpyrrolidine
CID 89319838
5-ethynyl-1-sulfanylidenedithiane 1-oxide
CID 88889816
3-ethynyl-1-methylpiperidine
CID 13266410
4-ethynyl-1-methylpyrrolidine-2-thione
CID 89442149
(5R)-5-ethynyl-1-methylpiperazin-2-one
CID 155330254
5-ethynyl-3-methyl-1,3-thiazinane-2-thione
CID 88889698
5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane
CID 89446131
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide?
The IUPAC name of 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide (CID 89442160) is 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide.
What is the SMILES notation for 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide?
The canonical SMILES for 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide is C#CC1CN(C)S(=O)(=S)C1.
What is the InChIKey of 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide?
The InChIKey is AHEPCDOLRYBBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS2/c1-3-6-4-7(2)10(8,9)5-6/h1,6H,4-5H2,2H3.
What are the key properties of 4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide?
4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide has a molecular weight of 175.28 g/mol, XLogP of -0.16, 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-sulfanylidene-1,2-thiazolidine 1-oxide is sourced from PubChem (CID 89442160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).