7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne

C14H14S — CID 162977268

IUPAC7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne
SMILESC=CC=CC=CC(=CC#CC#CC)SC
InChIInChI=1S/C14H14S/c1-4-6-8-10-12-14(15-3)13-11-9-7-5-2/h4,6,8,10,12-13H,1H2,2-3H3
InChIKeyLABBLCKGUPHUSZ-UHFFFAOYSA-N
MW214.33 g/mol
LogP3.56
Rot. Bonds4

About 7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne

7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne (PubChem CID 162977268) has the molecular formula C14H14S and a molecular weight of 214.33 g/mol. Its IUPAC name is 7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne.

Molecular Properties

Compound Name7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne
PubChem CID162977268
Molecular FormulaC14H14S
Molecular Weight214.33 g/mol
Exact Mass214.08
IUPAC Name7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne
SMILESC=CC=CC=CC(=CC#CC#CC)SC
InChIInChI=1S/C14H14S/c1-4-6-8-10-12-14(15-3)13-11-9-7-5-2/h4,6,8,10,12-13H,1H2,2-3H3
InChIKeyLABBLCKGUPHUSZ-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(7Z)-8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne
CID 101415640
(3E,5E,7Z)-7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne
CID 101416374
8-Methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne
CID 162874038
2-Methyl-thio-2,4-hexadiene
CID 129654531
(3E,5Z)-2-fluoro-3-methylsulfanylhepta-1,3,5-triene
CID 143284367
ZINC;ethane;methylsulfanylbenzene
CID 139256875
(3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene
CID 143306108
(Z)-2-methylsulfanylhex-2-en-4-yne
CID 12278351
(3E)-5-methylsulfanylpenta-1,3-diene
CID 13023538
(3Z)-5-methylsulfanylpenta-1,3-diene
CID 13023539
Dimethyl(phenyl)sulfanium;yttrium
CID 59005907
(3Z,5E)-4-methylsulfanylhepta-1,3,5-triene
CID 59083497

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne?
The IUPAC name of 7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne (CID 162977268) is 7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne.
What is the SMILES notation for 7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne?
The canonical SMILES for 7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne is C=CC=CC=CC(=CC#CC#CC)SC.
What is the InChIKey of 7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne?
The InChIKey is LABBLCKGUPHUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S/c1-4-6-8-10-12-14(15-3)13-11-9-7-5-2/h4,6,8,10,12-13H,1H2,2-3H3.
What are the key properties of 7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne?
7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne has a molecular weight of 214.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne is sourced from PubChem (CID 162977268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).