1-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol

C16H20F2OS — CID 146503385

IUPAC1-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol
SMILESCCCCCC(O)C#CC(F)(F)SCc1ccccc1
InChIInChI=1S/C16H20F2OS/c1-2-3-5-10-15(19)11-12-16(17,18)20-13-14-8-6-4-7-9-14/h4,6-9,15,19H,2-3,5,10,13H2,1H3
InChIKeyYZEMYJLDSGWZLT-UHFFFAOYSA-N
MW298.40 g/mol
LogP4.46
Rot. Bonds7

About 1-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol

1-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol (PubChem CID 146503385) has the molecular formula C16H20F2OS and a molecular weight of 298.40 g/mol. Its IUPAC name is 1-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol.

Molecular Properties

Compound Name1-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol
PubChem CID146503385
Molecular FormulaC16H20F2OS
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name1-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol
SMILESCCCCCC(O)C#CC(F)(F)SCc1ccccc1
InChIInChI=1S/C16H20F2OS/c1-2-3-5-10-15(19)11-12-16(17,18)20-13-14-8-6-4-7-9-14/h4,6-9,15,19H,2-3,5,10,13H2,1H3
InChIKeyYZEMYJLDSGWZLT-UHFFFAOYSA-N
XLogP4.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
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-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol?
The IUPAC name of 1-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol (CID 146503385) is 1-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol.
What is the SMILES notation for 1-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol?
The canonical SMILES for 1-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol is CCCCCC(O)C#CC(F)(F)SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol?
The InChIKey is YZEMYJLDSGWZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2OS/c1-2-3-5-10-15(19)11-12-16(17,18)20-13-14-8-6-4-7-9-14/h4,6-9,15,19H,2-3,5,10,13H2,1H3.
What are the key properties of 1-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol?
1-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol has a molecular weight of 298.40 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-1,1-difluoronon-2-yn-4-ol is sourced from PubChem (CID 146503385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).