5-(methylsulfanylmethyl)dodec-6-yne

C14H26S — CID 162417743

IUPAC5-(methylsulfanylmethyl)dodec-6-yne
SMILESCCCCCC#CC(CCCC)CSC
InChIInChI=1S/C14H26S/c1-4-6-8-9-10-12-14(13-15-3)11-7-5-2/h14H,4-9,11,13H2,1-3H3
InChIKeyJALLNOGWKRBDCI-UHFFFAOYSA-N
MW226.43 g/mol
LogP4.74
Rot. Bonds8

About 5-(methylsulfanylmethyl)dodec-6-yne

5-(methylsulfanylmethyl)dodec-6-yne (PubChem CID 162417743) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)dodec-6-yne.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)dodec-6-yne
PubChem CID162417743
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name5-(methylsulfanylmethyl)dodec-6-yne
SMILESCCCCCC#CC(CCCC)CSC
InChIInChI=1S/C14H26S/c1-4-6-8-9-10-12-14(13-15-3)11-7-5-2/h14H,4-9,11,13H2,1-3H3
InChIKeyJALLNOGWKRBDCI-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanylmethyl)dodec-6-yne?
The IUPAC name of 5-(methylsulfanylmethyl)dodec-6-yne (CID 162417743) is 5-(methylsulfanylmethyl)dodec-6-yne.
What is the SMILES notation for 5-(methylsulfanylmethyl)dodec-6-yne?
The canonical SMILES for 5-(methylsulfanylmethyl)dodec-6-yne is CCCCCC#CC(CCCC)CSC.
What is the InChIKey of 5-(methylsulfanylmethyl)dodec-6-yne?
The InChIKey is JALLNOGWKRBDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S/c1-4-6-8-9-10-12-14(13-15-3)11-7-5-2/h14H,4-9,11,13H2,1-3H3.
What are the key properties of 5-(methylsulfanylmethyl)dodec-6-yne?
5-(methylsulfanylmethyl)dodec-6-yne has a molecular weight of 226.43 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)dodec-6-yne is sourced from PubChem (CID 162417743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).