1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene

C12H13F5OS — CID 162413512

IUPAC1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene
SMILESFc1ccc(SCCCOCC(F)(F)C(F)F)cc1
InChIInChI=1S/C12H13F5OS/c13-9-2-4-10(5-3-9)19-7-1-6-18-8-12(16,17)11(14)15/h2-5,11H,1,6-8H2
InChIKeyJULIEGCHUYDCMR-UHFFFAOYSA-N
MW300.29 g/mol
LogP4.22
Rot. Bonds8

About 1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene

1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene (PubChem CID 162413512) has the molecular formula C12H13F5OS and a molecular weight of 300.29 g/mol. Its IUPAC name is 1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene
PubChem CID162413512
Molecular FormulaC12H13F5OS
Molecular Weight300.29 g/mol
Exact Mass300.06
IUPAC Name1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene
SMILESFc1ccc(SCCCOCC(F)(F)C(F)F)cc1
InChIInChI=1S/C12H13F5OS/c13-9-2-4-10(5-3-9)19-7-1-6-18-8-12(16,17)11(14)15/h2-5,11H,1,6-8H2
InChIKeyJULIEGCHUYDCMR-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Phenylthio)ethanol
CID 69685
1,1,1-Trifluoro-3-(phenylsulfanyl)propan-2-one
CID 13537623
2-((Phenylsulfanyl)methyl)oxirane
CID 11094998
Ethyl Fluoro(phenylthio)acetate
CID 11148583
3-Fluoro-3-(((3-fluorophenyl)sulfinyl)methyl)oxetane
CID 129038015
Tetrahydro-2-(phenylthio)-2H-pyran
CID 89408
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
1,1,1-Trifluoro-3-(4-fluorophenyl)sulfanylpropan-2-one
CID 60648825
4-Fluorophenyl 2-oxiranylmethyl sulfide
CID 588223
2-(4-Fluoro-phenylsulfanyl)-ethanol
CID 2759148
Benzene, [(2,2,2-trifluoroethyl)thio]-
CID 11469578
Phenyl hexafluoroisopropyl sulfide
CID 12567444

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene?
The IUPAC name of 1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene (CID 162413512) is 1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene.
What is the SMILES notation for 1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene?
The canonical SMILES for 1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene is Fc1ccc(SCCCOCC(F)(F)C(F)F)cc1.
What is the InChIKey of 1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene?
The InChIKey is JULIEGCHUYDCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5OS/c13-9-2-4-10(5-3-9)19-7-1-6-18-8-12(16,17)11(14)15/h2-5,11H,1,6-8H2.
What are the key properties of 1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene?
1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene has a molecular weight of 300.29 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene is sourced from PubChem (CID 162413512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).