3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol

C12H17FOS — CID 107128201

IUPAC3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol
SMILESCCSCCC(O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H17FOS/c1-3-15-7-6-12(14)10-5-4-9(2)11(13)8-10/h4-5,8,12,14H,3,6-7H2,1-2H3
InChIKeyDEUZUKYROLBTPR-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.31
Rot. Bonds5

About 3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol

3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol (PubChem CID 107128201) has the molecular formula C12H17FOS and a molecular weight of 228.33 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol.

Molecular Properties

Compound Name3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol
PubChem CID107128201
Molecular FormulaC12H17FOS
Molecular Weight228.33 g/mol
Exact Mass228.10
IUPAC Name3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol
SMILESCCSCCC(O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H17FOS/c1-3-15-7-6-12(14)10-5-4-9(2)11(13)8-10/h4-5,8,12,14H,3,6-7H2,1-2H3
InChIKeyDEUZUKYROLBTPR-UHFFFAOYSA-N
XLogP3.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfanyl-N-[1-(3-fluoro-4-methylphenyl)ethyl]butan-2-amine
CID 113262399
4-chloro-1-(3-fluoro-4-methylphenyl)butan-1-ol
CID 107128525
(1R)-1-(3-fluoro-4-methylphenyl)but-3-en-1-ol
CID 26595281
2-ethoxy-1-(3-fluoro-4-methylphenyl)ethanol
CID 79568215
2-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)ethanamine
CID 107128759
3-ethylsulfanyl-1-phenylpropan-1-ol
CID 12525073
1-(3-fluoro-4-methylphenyl)-4-phenylbutan-1-ol
CID 62608212
(4-ethylsulfanylphenyl)-(3-fluoro-4-methylphenyl)methanol
CID 107128664
1-(4-chloro-2-fluorophenyl)-3-ethylsulfanylpropan-1-ol
CID 116504660
(1S)-1-(3-fluoro-4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70250173
1-(3-fluoro-4-methylphenyl)-3-methylbut-3-en-1-ol
CID 79177359
4-(3-fluoro-4-methylphenyl)pentan-2-ol
CID 107129476

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol?
The IUPAC name of 3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol (CID 107128201) is 3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol.
What is the SMILES notation for 3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol?
The canonical SMILES for 3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol is CCSCCC(O)c1ccc(C)c(F)c1.
What is the InChIKey of 3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol?
The InChIKey is DEUZUKYROLBTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FOS/c1-3-15-7-6-12(14)10-5-4-9(2)11(13)8-10/h4-5,8,12,14H,3,6-7H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol?
3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol has a molecular weight of 228.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol is sourced from PubChem (CID 107128201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).