1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol

C14H18F2OS — CID 123611770

IUPAC1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol
SMILESC=CCCCC(O)c1ccc(SC(C)(F)F)cc1
InChIInChI=1S/C14H18F2OS/c1-3-4-5-6-13(17)11-7-9-12(10-8-11)18-14(2,15)16/h3,7-10,13,17H,1,4-6H2,2H3
InChIKeyGZVWLIIWEXBHQQ-UHFFFAOYSA-N
MW272.36 g/mol
LogP4.78
Rot. Bonds7

About 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol

1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol (PubChem CID 123611770) has the molecular formula C14H18F2OS and a molecular weight of 272.36 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol
PubChem CID123611770
Molecular FormulaC14H18F2OS
Molecular Weight272.36 g/mol
Exact Mass272.10
IUPAC Name1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol
SMILESC=CCCCC(O)c1ccc(SC(C)(F)F)cc1
InChIInChI=1S/C14H18F2OS/c1-3-4-5-6-13(17)11-7-9-12(10-8-11)18-14(2,15)16/h3,7-10,13,17H,1,4-6H2,2H3
InChIKeyGZVWLIIWEXBHQQ-UHFFFAOYSA-N
XLogP4.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol?
The IUPAC name of 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol (CID 123611770) is 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol.
What is the SMILES notation for 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol?
The canonical SMILES for 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol is C=CCCCC(O)c1ccc(SC(C)(F)F)cc1.
What is the InChIKey of 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol?
The InChIKey is GZVWLIIWEXBHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2OS/c1-3-4-5-6-13(17)11-7-9-12(10-8-11)18-14(2,15)16/h3,7-10,13,17H,1,4-6H2,2H3.
What are the key properties of 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol?
1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol has a molecular weight of 272.36 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol is sourced from PubChem (CID 123611770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).