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

C14H18F2OS — CID 134408158

IUPAC(1S)-1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol
SMILESC=CCCC[C@H](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/t13-/m0/s1
InChIKeyGZVWLIIWEXBHQQ-ZDUSSCGKSA-N
MW272.36 g/mol
LogP4.78
Rot. Bonds7

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

(1S)-1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol (PubChem CID 134408158) has the molecular formula C14H18F2OS and a molecular weight of 272.36 g/mol. Its IUPAC name is (1S)-1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol
PubChem CID134408158
Molecular FormulaC14H18F2OS
Molecular Weight272.36 g/mol
Exact Mass272.10
IUPAC Name(1S)-1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol
SMILESC=CCCC[C@H](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/t13-/m0/s1
InChIKeyGZVWLIIWEXBHQQ-ZDUSSCGKSA-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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Related Compounds

1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one
CID 123309776
1-(4-iodophenyl)hex-5-en-1-ol
CID 115804427
1-[4-(dimethylamino)phenyl]hex-5-en-1-ol
CID 105102029
1-(4-fluorophenyl)oct-7-en-1-ol
CID 107008476
1-(3,4-dimethylphenyl)hex-5-en-1-ol
CID 115804443
1-(4-ethylsulfanylphenyl)-4,4,4-trifluorobutan-1-ol
CID 106848279
1-(3,5-dimethylphenyl)hex-5-en-1-ol
CID 115804298
1-(4-methylphenyl)sulfanylhept-6-en-2-ol
CID 66063998
1-(4-chloro-3-methylphenyl)hex-5-en-1-ol
CID 115804467
1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol
CID 73129063
(3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol
CID 11108307
1-(4-ethylsulfanylphenyl)-4-methylpent-4-en-1-ol
CID 106848426

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol?
The IUPAC name of (1S)-1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol (CID 134408158) is (1S)-1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol.
What is the SMILES notation for (1S)-1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol?
The canonical SMILES for (1S)-1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol is C=CCCC[C@H](O)c1ccc(SC(C)(F)F)cc1.
What is the InChIKey of (1S)-1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol?
The InChIKey is GZVWLIIWEXBHQQ-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of (1S)-1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol?
(1S)-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 (1S)-1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol is sourced from PubChem (CID 134408158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).