4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol

C13H13FOS — CID 68827371

IUPAC4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol
SMILESOC1C=CC(F)(SCc2ccccc2)C=C1
InChIInChI=1S/C13H13FOS/c14-13(8-6-12(15)7-9-13)16-10-11-4-2-1-3-5-11/h1-9,12,15H,10H2
InChIKeyCFIGEBSXHHNNNZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.07
Rot. Bonds3

About 4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol

4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol (PubChem CID 68827371) has the molecular formula C13H13FOS and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol.

Molecular Properties

Compound Name4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol
PubChem CID68827371
Molecular FormulaC13H13FOS
Molecular Weight236.31 g/mol
Exact Mass236.07
IUPAC Name4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol
SMILESOC1C=CC(F)(SCc2ccccc2)C=C1
InChIInChI=1S/C13H13FOS/c14-13(8-6-12(15)7-9-13)16-10-11-4-2-1-3-5-11/h1-9,12,15H,10H2
InChIKeyCFIGEBSXHHNNNZ-UHFFFAOYSA-N
XLogP3.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;hydroxysulfanylmethylbenzene
CID 143821204
3-benzylsulfanyl-2,2,4-trifluoro-3-hydroxy-3a,4-dihydroinden-1-one
CID 150378287
2-fluoroethylsulfanylmethylbenzene
CID 15639805
1-fluoroethenylsulfanylmethylbenzene
CID 10877515
(benzyltetrasulfanyl)methylbenzene;ethane
CID 143979084
ethane;methane;methylsulfanylmethylbenzene
CID 161395103
(4-benzylsulfanylthian-4-yl)methanamine
CID 59136070
S-benzylthiohydroxylamine
CID 14664407
benzyl thiohypochlorite
CID 11332618
hydroperoxysulfanylmethylbenzene
CID 12561082
trans-(1R,2R)-2-benzylsulfanylcyclopentan-1-ol
CID 14194460
benzylsulfanyl(hydroxy)phosphinate
CID 140570730

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol?
The IUPAC name of 4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol (CID 68827371) is 4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol.
What is the SMILES notation for 4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol?
The canonical SMILES for 4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol is OC1C=CC(F)(SCc2ccccc2)C=C1.
What is the InChIKey of 4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol?
The InChIKey is CFIGEBSXHHNNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FOS/c14-13(8-6-12(15)7-9-13)16-10-11-4-2-1-3-5-11/h1-9,12,15H,10H2.
What are the key properties of 4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol?
4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol has a molecular weight of 236.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol is sourced from PubChem (CID 68827371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).