3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine

C13H10S2 — CID 6442699

IUPAC3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine
SMILESC=C/C=C/C#CC1=CC=C(C#CC)SS1
InChIInChI=1S/C13H10S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,5-6,10-11H,1H2,2H3/b6-5+
InChIKeyVWFQWQAMVFRICV-AATRIKPKSA-N
MW230.36 g/mol
LogP3.92
Rot. Bonds1

About 3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine

3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine (PubChem CID 6442699) has the molecular formula C13H10S2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine.

Molecular Properties

Compound Name3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine
PubChem CID6442699
Molecular FormulaC13H10S2
Molecular Weight230.36 g/mol
Exact Mass230.02
IUPAC Name3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine
SMILESC=C/C=C/C#CC1=CC=C(C#CC)SS1
InChIInChI=1S/C13H10S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,5-6,10-11H,1H2,2H3/b6-5+
InChIKeyVWFQWQAMVFRICV-AATRIKPKSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine?
The IUPAC name of 3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine (CID 6442699) is 3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine.
What is the SMILES notation for 3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine?
The canonical SMILES for 3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine is C=C/C=C/C#CC1=CC=C(C#CC)SS1.
What is the InChIKey of 3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine?
The InChIKey is VWFQWQAMVFRICV-AATRIKPKSA-N. The full InChI is InChI=1S/C13H10S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,5-6,10-11H,1H2,2H3/b6-5+.
What are the key properties of 3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine?
3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine has a molecular weight of 230.36 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine is sourced from PubChem (CID 6442699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).