8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne

C14H10OS — CID 163083213

IUPAC8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne
SMILESC=CC#CC#CC=C(C#CC#CC)S(C)=O
InChIInChI=1S/C14H10OS/c1-4-6-8-9-11-13-14(16(3)15)12-10-7-5-2/h4,13H,1H2,2-3H3
InChIKeyHDLFDRNEHPOIHC-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.47
Rot. Bonds1

About 8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne

8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne (PubChem CID 163083213) has the molecular formula C14H10OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne.

Molecular Properties

Compound Name8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne
PubChem CID163083213
Molecular FormulaC14H10OS
Molecular Weight226.30 g/mol
Exact Mass226.05
IUPAC Name8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne
SMILESC=CC#CC#CC=C(C#CC#CC)S(C)=O
InChIInChI=1S/C14H10OS/c1-4-6-8-9-11-13-14(16(3)15)12-10-7-5-2/h4,13H,1H2,2-3H3
InChIKeyHDLFDRNEHPOIHC-UHFFFAOYSA-N
XLogP1.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne?
The IUPAC name of 8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne (CID 163083213) is 8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne.
What is the SMILES notation for 8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne?
The canonical SMILES for 8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne is C=CC#CC#CC=C(C#CC#CC)S(C)=O.
What is the InChIKey of 8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne?
The InChIKey is HDLFDRNEHPOIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10OS/c1-4-6-8-9-11-13-14(16(3)15)12-10-7-5-2/h4,13H,1H2,2-3H3.
What are the key properties of 8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne?
8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne has a molecular weight of 226.30 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfinyltrideca-1,7-dien-3,5,9,11-tetrayne is sourced from PubChem (CID 163083213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).