3-but-3-en-1-ynyl-6-methyldithiine

C9H8S2 — CID 134812260

IUPAC3-but-3-en-1-ynyl-6-methyldithiine
SMILESC=CC#CC1=CC=C(C)SS1
InChIInChI=1S/C9H8S2/c1-3-4-5-9-7-6-8(2)10-11-9/h3,6-7H,1H2,2H3
InChIKeySEXDKVHSFVCQMZ-UHFFFAOYSA-N
MW180.30 g/mol
LogP3.36
Rot. Bonds

About 3-but-3-en-1-ynyl-6-methyldithiine

3-but-3-en-1-ynyl-6-methyldithiine (PubChem CID 134812260) has the molecular formula C9H8S2 and a molecular weight of 180.30 g/mol. Its IUPAC name is 3-but-3-en-1-ynyl-6-methyldithiine.

Molecular Properties

Compound Name3-but-3-en-1-ynyl-6-methyldithiine
PubChem CID134812260
Molecular FormulaC9H8S2
Molecular Weight180.30 g/mol
Exact Mass180.01
IUPAC Name3-but-3-en-1-ynyl-6-methyldithiine
SMILESC=CC#CC1=CC=C(C)SS1
InChIInChI=1S/C9H8S2/c1-3-4-5-9-7-6-8(2)10-11-9/h3,6-7H,1H2,2H3
InChIKeySEXDKVHSFVCQMZ-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-en-1-ynyl-6-methyldithiine?
The IUPAC name of 3-but-3-en-1-ynyl-6-methyldithiine (CID 134812260) is 3-but-3-en-1-ynyl-6-methyldithiine.
What is the SMILES notation for 3-but-3-en-1-ynyl-6-methyldithiine?
The canonical SMILES for 3-but-3-en-1-ynyl-6-methyldithiine is C=CC#CC1=CC=C(C)SS1.
What is the InChIKey of 3-but-3-en-1-ynyl-6-methyldithiine?
The InChIKey is SEXDKVHSFVCQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8S2/c1-3-4-5-9-7-6-8(2)10-11-9/h3,6-7H,1H2,2H3.
What are the key properties of 3-but-3-en-1-ynyl-6-methyldithiine?
3-but-3-en-1-ynyl-6-methyldithiine has a molecular weight of 180.30 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-1-ynyl-6-methyldithiine is sourced from PubChem (CID 134812260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).