3-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine

C10H10S2 — CID 134812261

IUPAC3-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine
SMILESC/C=C/C#CC1=CC=C(C)SS1
InChIInChI=1S/C10H10S2/c1-3-4-5-6-10-8-7-9(2)11-12-10/h3-4,7-8H,1-2H3/b4-3+
InChIKeyVZBIMBFEZICQSK-ONEGZZNKSA-N
MW194.32 g/mol
LogP3.75
Rot. Bonds

About 3-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine

3-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine (PubChem CID 134812261) has the molecular formula C10H10S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine.

Molecular Properties

Compound Name3-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine
PubChem CID134812261
Molecular FormulaC10H10S2
Molecular Weight194.32 g/mol
Exact Mass194.02
IUPAC Name3-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine
SMILESC/C=C/C#CC1=CC=C(C)SS1
InChIInChI=1S/C10H10S2/c1-3-4-5-6-10-8-7-9(2)11-12-10/h3-4,7-8H,1-2H3/b4-3+
InChIKeyVZBIMBFEZICQSK-ONEGZZNKSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.75
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-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine?
The IUPAC name of 3-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine (CID 134812261) is 3-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine.
What is the SMILES notation for 3-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine?
The canonical SMILES for 3-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine is C/C=C/C#CC1=CC=C(C)SS1.
What is the InChIKey of 3-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine?
The InChIKey is VZBIMBFEZICQSK-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H10S2/c1-3-4-5-6-10-8-7-9(2)11-12-10/h3-4,7-8H,1-2H3/b4-3+.
What are the key properties of 3-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine?
3-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine has a molecular weight of 194.32 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(E)-pent-3-en-1-ynyl]dithiine is sourced from PubChem (CID 134812261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).