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

C13H10S2 — CID 10443863

IUPAC3-[(3Z)-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-WAYWQWQTSA-N
MW230.36 g/mol
LogP3.92
Rot. Bonds1

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

3-[(3Z)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine (PubChem CID 10443863) has the molecular formula C13H10S2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 3-[(3Z)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine.

Molecular Properties

Compound Name3-[(3Z)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine
PubChem CID10443863
Molecular FormulaC13H10S2
Molecular Weight230.36 g/mol
Exact Mass230.02
IUPAC Name3-[(3Z)-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-WAYWQWQTSA-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'}

Analyze 3-[(3Z)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 72386
CID 72386
CID 6442699
CID 6442699
CID 441551
CID 441551
CID 182499
CID 182499
CID 92036830
CID 92036830
CID 162859647
CID 162859647
CID 19769868
CID 19769868
CID 134812260
CID 134812260
CID 134812261
CID 134812261
CID 88468009
CID 88468009
CID 89575077
CID 89575077
CID 89729392
CID 89729392

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine?
The IUPAC name of 3-[(3Z)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine (CID 10443863) is 3-[(3Z)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine.
What is the SMILES notation for 3-[(3Z)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine?
The canonical SMILES for 3-[(3Z)-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-[(3Z)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine?
The InChIKey is VWFQWQAMVFRICV-WAYWQWQTSA-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-[(3Z)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine?
3-[(3Z)-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-[(3Z)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine is sourced from PubChem (CID 10443863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).