1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene

C24H37FOS — CID 170688790

IUPAC1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene
SMILESCC(C)OCCSCCCCCCCCCCCC#Cc1ccccc1F
InChIInChI=1S/C24H37FOS/c1-22(2)26-19-21-27-20-15-11-9-7-5-3-4-6-8-10-12-16-23-17-13-14-18-24(23)25/h13-14,17-18,22H,3-11,15,19-21H2,1-2H3
InChIKeyMYTMQPJZLFNBLU-UHFFFAOYSA-N
MW392.62 g/mol
LogP7.24
Rot. Bonds15

About 1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene

1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene (PubChem CID 170688790) has the molecular formula C24H37FOS and a molecular weight of 392.62 g/mol. Its IUPAC name is 1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene
PubChem CID170688790
Molecular FormulaC24H37FOS
Molecular Weight392.62 g/mol
Exact Mass392.25
IUPAC Name1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene
SMILESCC(C)OCCSCCCCCCCCCCCC#Cc1ccccc1F
InChIInChI=1S/C24H37FOS/c1-22(2)26-19-21-27-20-15-11-9-7-5-3-4-6-8-10-12-16-23-17-13-14-18-24(23)25/h13-14,17-18,22H,3-11,15,19-21H2,1-2H3
InChIKeyMYTMQPJZLFNBLU-UHFFFAOYSA-N
XLogP7.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene?
The IUPAC name of 1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene (CID 170688790) is 1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene.
What is the SMILES notation for 1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene?
The canonical SMILES for 1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene is CC(C)OCCSCCCCCCCCCCCC#Cc1ccccc1F.
What is the InChIKey of 1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene?
The InChIKey is MYTMQPJZLFNBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FOS/c1-22(2)26-19-21-27-20-15-11-9-7-5-3-4-6-8-10-12-16-23-17-13-14-18-24(23)25/h13-14,17-18,22H,3-11,15,19-21H2,1-2H3.
What are the key properties of 1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene?
1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene has a molecular weight of 392.62 g/mol, XLogP of 7.24, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene is sourced from PubChem (CID 170688790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).