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

C14H10S — CID 162874038

IUPAC8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne
SMILESC=CC#CC#CC=C(C#CC#CC)SC
InChIInChI=1S/C14H10S/c1-4-6-8-9-11-13-14(15-3)12-10-7-5-2/h4,13H,1H2,2-3H3
InChIKeyUXKZYARBTQKFQT-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.45
Rot. Bonds1

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

8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne (PubChem CID 162874038) has the molecular formula C14H10S and a molecular weight of 210.30 g/mol. Its IUPAC name is 8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne.

Molecular Properties

Compound Name8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne
PubChem CID162874038
Molecular FormulaC14H10S
Molecular Weight210.30 g/mol
Exact Mass210.05
IUPAC Name8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne
SMILESC=CC#CC#CC=C(C#CC#CC)SC
InChIInChI=1S/C14H10S/c1-4-6-8-9-11-13-14(15-3)12-10-7-5-2/h4,13H,1H2,2-3H3
InChIKeyUXKZYARBTQKFQT-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Ethylthio-3-buten-1-yne
CID 139714
(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
7-Methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne
CID 162977268
(7E)-8-[(R)-methylsulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne
CID 163083215
cis-1-t-Butylthio-1-buten-3-yne
CID 13146715
Butylthiobutenyne
CID 21590564
4-Isopropylsulfanyl-but-1-en-3-yne
CID 12449876
t-Butylthiobutenyne
CID 12449877
1-(Butylsulfanyl)but-1-en-3-yne
CID 71358113
(5Z,11Z)-1-thiacyclopentadeca-5,11-dien-3,7,9,13-tetrayne
CID 135041817
(7E)-7-[(R)-methylsulfinyl]trideca-1,7-dien-3,5,9,11-tetrayne
CID 162969535

Frequently Asked Questions

What is the IUPAC name of 8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne?
The IUPAC name of 8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne (CID 162874038) is 8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne.
What is the SMILES notation for 8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne?
The canonical SMILES for 8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne is C=CC#CC#CC=C(C#CC#CC)SC.
What is the InChIKey of 8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne?
The InChIKey is UXKZYARBTQKFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10S/c1-4-6-8-9-11-13-14(15-3)12-10-7-5-2/h4,13H,1H2,2-3H3.
What are the key properties of 8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne?
8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne has a molecular weight of 210.30 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne is sourced from PubChem (CID 162874038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).