(1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol

C16H17FOS — CID 55240041

IUPAC(1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol
SMILESCc1ccc(Sc2ccc([C@H](C)O)cc2F)cc1C
InChIInChI=1S/C16H17FOS/c1-10-4-6-14(8-11(10)2)19-16-7-5-13(12(3)18)9-15(16)17/h4-9,12,18H,1-3H3/t12-/m0/s1
InChIKeyUBAOWRDOYZQIHU-LBPRGKRZSA-N
MW276.38 g/mol
LogP4.65
Rot. Bonds3

About (1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol

(1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol (PubChem CID 55240041) has the molecular formula C16H17FOS and a molecular weight of 276.38 g/mol. Its IUPAC name is (1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol
PubChem CID55240041
Molecular FormulaC16H17FOS
Molecular Weight276.38 g/mol
Exact Mass276.10
IUPAC Name(1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol
SMILESCc1ccc(Sc2ccc([C@H](C)O)cc2F)cc1C
InChIInChI=1S/C16H17FOS/c1-10-4-6-14(8-11(10)2)19-16-7-5-13(12(3)18)9-15(16)17/h4-9,12,18H,1-3H3/t12-/m0/s1
InChIKeyUBAOWRDOYZQIHU-LBPRGKRZSA-N
XLogP4.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol
CID 78951858
1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol
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1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine
CID 43286392
4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline
CID 28972791
(1S)-1-[4-(2,4-difluorophenyl)sulfanyl-3-fluorophenyl]ethanol
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(1R)-1-[3-fluoro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanol
CID 78951660
(1R)-1-[4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol
CID 55238900
(1S)-1-[3-fluoro-4-(3-fluoro-4-methylphenoxy)phenyl]ethanol
CID 107169699
(1S)-1-(3-fluoro-4-propylsulfanylphenyl)ethanol
CID 78952025
(4-ethylsulfanylphenyl)-(3-fluoro-4-methylphenyl)methanol
CID 107128664
(1R)-1-[3-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol
CID 63812644
1-(3-fluoro-4-pyrazin-2-ylsulfanylphenyl)ethanol
CID 63835439

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol?
The IUPAC name of (1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol (CID 55240041) is (1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol is Cc1ccc(Sc2ccc([C@H](C)O)cc2F)cc1C.
What is the InChIKey of (1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol?
The InChIKey is UBAOWRDOYZQIHU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17FOS/c1-10-4-6-14(8-11(10)2)19-16-7-5-13(12(3)18)9-15(16)17/h4-9,12,18H,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol?
(1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol has a molecular weight of 276.38 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol is sourced from PubChem (CID 55240041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).