1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene

C16H14OS — CID 14579002

IUPAC1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene
SMILESC#CCC#CCC#CCOc1ccc(SC)cc1
InChIInChI=1S/C16H14OS/c1-3-4-5-6-7-8-9-14-17-15-10-12-16(18-2)13-11-15/h1,10-13H,4,7,14H2,2H3
InChIKeyJPVWAEFSQCWVTA-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.21
Rot. Bonds3

About 1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene

1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene (PubChem CID 14579002) has the molecular formula C16H14OS and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene.

Molecular Properties

Compound Name1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene
PubChem CID14579002
Molecular FormulaC16H14OS
Molecular Weight254.35 g/mol
Exact Mass254.08
IUPAC Name1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene
SMILESC#CCC#CCC#CCOc1ccc(SC)cc1
InChIInChI=1S/C16H14OS/c1-3-4-5-6-7-8-9-14-17-15-10-12-16(18-2)13-11-15/h1,10-13H,4,7,14H2,2H3
InChIKeyJPVWAEFSQCWVTA-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene?
The IUPAC name of 1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene (CID 14579002) is 1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene.
What is the SMILES notation for 1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene?
The canonical SMILES for 1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene is C#CCC#CCC#CCOc1ccc(SC)cc1.
What is the InChIKey of 1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene?
The InChIKey is JPVWAEFSQCWVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14OS/c1-3-4-5-6-7-8-9-14-17-15-10-12-16(18-2)13-11-15/h1,10-13H,4,7,14H2,2H3.
What are the key properties of 1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene?
1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene has a molecular weight of 254.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-nona-2,5,8-triynoxybenzene is sourced from PubChem (CID 14579002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).