1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene

C15H19ClS — CID 154719003

IUPAC1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene
SMILESCSc1ccccc1C#CCCCCCCCl
InChIInChI=1S/C15H19ClS/c1-17-15-12-8-7-11-14(15)10-6-4-2-3-5-9-13-16/h7-8,11-12H,2-5,9,13H2,1H3
InChIKeyMADIFRXTTADOMJ-UHFFFAOYSA-N
MW266.84 g/mol
LogP4.95
Rot. Bonds6

About 1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene

1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene (PubChem CID 154719003) has the molecular formula C15H19ClS and a molecular weight of 266.84 g/mol. Its IUPAC name is 1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene
PubChem CID154719003
Molecular FormulaC15H19ClS
Molecular Weight266.84 g/mol
Exact Mass266.09
IUPAC Name1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene
SMILESCSc1ccccc1C#CCCCCCCCl
InChIInChI=1S/C15H19ClS/c1-17-15-12-8-7-11-14(15)10-6-4-2-3-5-9-13-16/h7-8,11-12H,2-5,9,13H2,1H3
InChIKeyMADIFRXTTADOMJ-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.84
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene?
The IUPAC name of 1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene (CID 154719003) is 1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene.
What is the SMILES notation for 1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene?
The canonical SMILES for 1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene is CSc1ccccc1C#CCCCCCCCl.
What is the InChIKey of 1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene?
The InChIKey is MADIFRXTTADOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClS/c1-17-15-12-8-7-11-14(15)10-6-4-2-3-5-9-13-16/h7-8,11-12H,2-5,9,13H2,1H3.
What are the key properties of 1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene?
1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene has a molecular weight of 266.84 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene is sourced from PubChem (CID 154719003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).