1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-1-ol

C12H17FOS — CID 103090072

IUPAC1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-1-ol
SMILESCSCCCC(O)c1cc(F)ccc1C
InChIInChI=1S/C12H17FOS/c1-9-5-6-10(13)8-11(9)12(14)4-3-7-15-2/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyZFRHCTBJBUDRTF-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.31
Rot. Bonds5

About 1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-1-ol

1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-1-ol (PubChem CID 103090072) has the molecular formula C12H17FOS and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-1-ol
PubChem CID103090072
Molecular FormulaC12H17FOS
Molecular Weight228.33 g/mol
Exact Mass228.10
IUPAC Name1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-1-ol
SMILESCSCCCC(O)c1cc(F)ccc1C
InChIInChI=1S/C12H17FOS/c1-9-5-6-10(13)8-11(9)12(14)4-3-7-15-2/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyZFRHCTBJBUDRTF-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

1-(5-fluoro-2-methylphenyl)-2-methylsulfanylethanol
CID 62791337
1-(5-fluoro-2-methylphenyl)-4-methylpentan-1-ol
CID 62606774
1-(5-fluoro-2-methylphenyl)-4-methoxybutan-1-ol
CID 62606584
1-(5-fluoro-2-methylphenyl)pent-4-yn-1-ol
CID 63657486
3,3,3-trifluoro-1-(5-fluoro-2-methylphenyl)propan-1-ol
CID 62791994
(1R)-1-(5-fluoro-2-methylphenyl)but-3-en-1-ol
CID 94420605
2-(2-chloro-4-fluorophenyl)-1-(5-fluoro-2-methylphenyl)ethanol
CID 62607143
2-(5-chloro-2-fluorophenyl)-1-(5-fluoro-2-methylphenyl)ethanol
CID 103048202
1-(2-chlorophenyl)-4-methylsulfanylbutan-1-ol
CID 103090055
1-(5-fluoro-2-methylphenyl)butane-1,2,4-triol
CID 171871828
2-(2-chloro-4-methylphenyl)-1-(5-fluoro-2-methylphenyl)ethanol
CID 106867292
2-(2,4-dichlorophenyl)-1-(5-fluoro-2-methylphenyl)ethanol
CID 62607142

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-1-ol?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-1-ol (CID 103090072) is 1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-1-ol is CSCCCC(O)c1cc(F)ccc1C.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-1-ol?
The InChIKey is ZFRHCTBJBUDRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FOS/c1-9-5-6-10(13)8-11(9)12(14)4-3-7-15-2/h5-6,8,12,14H,3-4,7H2,1-2H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-1-ol?
1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-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 1-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 103090072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).