1-methoxyoct-2-ynylsulfanylbenzene

C15H20OS — CID 10800593

IUPAC1-methoxyoct-2-ynylsulfanylbenzene
SMILESCCCCCC#CC(OC)Sc1ccccc1
InChIInChI=1S/C15H20OS/c1-3-4-5-6-10-13-15(16-2)17-14-11-8-7-9-12-14/h7-9,11-12,15H,3-6H2,1-2H3
InChIKeyJEKBKIBUHRHPKK-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.33
Rot. Bonds6

About 1-methoxyoct-2-ynylsulfanylbenzene

1-methoxyoct-2-ynylsulfanylbenzene (PubChem CID 10800593) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-methoxyoct-2-ynylsulfanylbenzene.

Molecular Properties

Compound Name1-methoxyoct-2-ynylsulfanylbenzene
PubChem CID10800593
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name1-methoxyoct-2-ynylsulfanylbenzene
SMILESCCCCCC#CC(OC)Sc1ccccc1
InChIInChI=1S/C15H20OS/c1-3-4-5-6-10-13-15(16-2)17-14-11-8-7-9-12-14/h7-9,11-12,15H,3-6H2,1-2H3
InChIKeyJEKBKIBUHRHPKK-UHFFFAOYSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyldec-3-ynylbenzene
CID 102174838
(1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine
CID 134959711
[(Z)-1-methoxydec-2-en-4-ynyl]benzene
CID 101124945
tridec-1-ynylbenzene
CID 19991064
methyl 1-phenyloct-2-ynyl carbonate
CID 11054408
3-pentylundeca-1,4-diynylbenzene
CID 164898944
ethane;non-1-ynylbenzene
CID 143616673
dec-3-ynylbenzene
CID 13130420
(4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol
CID 101124003
pentadecan-3-ylsulfanylbenzene
CID 22237783
1,1-dichloroundec-2-ynylsulfanylbenzene
CID 10853791
dec-3-yn-2-yloxy-diphenyl-trimethylsilylsilane
CID 134884951

Frequently Asked Questions

What is the IUPAC name of 1-methoxyoct-2-ynylsulfanylbenzene?
The IUPAC name of 1-methoxyoct-2-ynylsulfanylbenzene (CID 10800593) is 1-methoxyoct-2-ynylsulfanylbenzene.
What is the SMILES notation for 1-methoxyoct-2-ynylsulfanylbenzene?
The canonical SMILES for 1-methoxyoct-2-ynylsulfanylbenzene is CCCCCC#CC(OC)Sc1ccccc1.
What is the InChIKey of 1-methoxyoct-2-ynylsulfanylbenzene?
The InChIKey is JEKBKIBUHRHPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-3-4-5-6-10-13-15(16-2)17-14-11-8-7-9-12-14/h7-9,11-12,15H,3-6H2,1-2H3.
What are the key properties of 1-methoxyoct-2-ynylsulfanylbenzene?
1-methoxyoct-2-ynylsulfanylbenzene has a molecular weight of 248.39 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyoct-2-ynylsulfanylbenzene is sourced from PubChem (CID 10800593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).