1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol

C12H17FO2S — CID 63856190

IUPAC1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol
SMILESCOCCCSc1ccc(C(C)O)cc1F
InChIInChI=1S/C12H17FO2S/c1-9(14)10-4-5-12(11(13)8-10)16-7-3-6-15-2/h4-5,8-9,14H,3,6-7H2,1-2H3
InChIKeyUEMAUPFXTKLFSM-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.01
Rot. Bonds6

About 1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol

1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol (PubChem CID 63856190) has the molecular formula C12H17FO2S and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol
PubChem CID63856190
Molecular FormulaC12H17FO2S
Molecular Weight244.33 g/mol
Exact Mass244.09
IUPAC Name1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol
SMILESCOCCCSc1ccc(C(C)O)cc1F
InChIInChI=1S/C12H17FO2S/c1-9(14)10-4-5-12(11(13)8-10)16-7-3-6-15-2/h4-5,8-9,14H,3,6-7H2,1-2H3
InChIKeyUEMAUPFXTKLFSM-UHFFFAOYSA-N
XLogP3.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-fluoro-4-(4-methoxybutoxy)phenyl]ethanol
CID 104648044
(1S)-1-(3-fluoro-4-propylsulfanylphenyl)ethanol
CID 78952025
(1R)-1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanol
CID 63855818
1-[3-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanol
CID 103410324
(1S)-1-[3-fluoro-4-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]ethanol
CID 78940410
1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol
CID 63855457
(1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol
CID 63855634
(1R)-1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]ethanol
CID 63371146
(1S)-1-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]ethanol
CID 104863655
5-fluoro-2-(3-methoxypropylsulfanyl)aniline
CID 60926666
1-(4-butoxy-3-fluorophenyl)ethanol
CID 91636248
1-[2-fluoro-4-(1-hydroxyethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991174

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol?
The IUPAC name of 1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol (CID 63856190) is 1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol.
What is the SMILES notation for 1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol?
The canonical SMILES for 1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol is COCCCSc1ccc(C(C)O)cc1F.
What is the InChIKey of 1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol?
The InChIKey is UEMAUPFXTKLFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO2S/c1-9(14)10-4-5-12(11(13)8-10)16-7-3-6-15-2/h4-5,8-9,14H,3,6-7H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol?
1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol has a molecular weight of 244.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 63856190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).