3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene

C6H6S3 — CID 89446444

IUPAC3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene
SMILESC#CC1C=CS(=S)(=S)C1
InChIInChI=1S/C6H6S3/c1-2-6-3-4-9(7,8)5-6/h1,3-4,6H,5H2
InChIKeyWJVVRSLQOHWMGF-UHFFFAOYSA-N
MW174.31 g/mol
LogP0.84
Rot. Bonds

About 3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene

3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene (PubChem CID 89446444) has the molecular formula C6H6S3 and a molecular weight of 174.31 g/mol. Its IUPAC name is 3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene.

Molecular Properties

Compound Name3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene
PubChem CID89446444
Molecular FormulaC6H6S3
Molecular Weight174.31 g/mol
Exact Mass173.96
IUPAC Name3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene
SMILESC#CC1C=CS(=S)(=S)C1
InChIInChI=1S/C6H6S3/c1-2-6-3-4-9(7,8)5-6/h1,3-4,6H,5H2
InChIKeyWJVVRSLQOHWMGF-UHFFFAOYSA-N
XLogP0.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 50.84
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 3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene?
The IUPAC name of 3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene (CID 89446444) is 3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene.
What is the SMILES notation for 3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene?
The canonical SMILES for 3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene is C#CC1C=CS(=S)(=S)C1.
What is the InChIKey of 3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene?
The InChIKey is WJVVRSLQOHWMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S3/c1-2-6-3-4-9(7,8)5-6/h1,3-4,6H,5H2.
What are the key properties of 3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene?
3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene has a molecular weight of 174.31 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1,1-bis(sulfanylidene)-2,3-dihydrothiophene is sourced from PubChem (CID 89446444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).