3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol

C13H17FO2S — CID 144573143

IUPAC3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol
SMILESCc1ccc(COCC2CC(F)C(O)S2)cc1
InChIInChI=1S/C13H17FO2S/c1-9-2-4-10(5-3-9)7-16-8-11-6-12(14)13(15)17-11/h2-5,11-13,15H,6-8H2,1H3
InChIKeyUTEMAHRGQXVFLK-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.67
Rot. Bonds4

About 3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol

3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol (PubChem CID 144573143) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol.

Molecular Properties

Compound Name3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol
PubChem CID144573143
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol
SMILESCc1ccc(COCC2CC(F)C(O)S2)cc1
InChIInChI=1S/C13H17FO2S/c1-9-2-4-10(5-3-9)7-16-8-11-6-12(14)13(15)17-11/h2-5,11-13,15H,6-8H2,1H3
InChIKeyUTEMAHRGQXVFLK-UHFFFAOYSA-N
XLogP2.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-ol
CID 144573190
(3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol
CID 144573136
2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol
CID 144573183
[(5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 135013187
(4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid
CID 144573268
5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol
CID 18440976
1-(ethoxymethyl)-4-methylbenzene
CID 12727419
1-(2-fluoroethoxymethyl)-4-methylbenzene
CID 15058778
(2S)-2-[(4-methylphenyl)methoxymethyl]pyrrolidine
CID 35753990
2-fluoro-3-(phenylmethoxymethyl)cyclobutan-1-ol
CID 57425831
1-(iodomethoxymethyl)-4-methylbenzene
CID 146521641
(3R)-3-[(4-methylphenyl)methoxymethyl]piperidine
CID 26190607

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol?
The IUPAC name of 3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol (CID 144573143) is 3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol.
What is the SMILES notation for 3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol?
The canonical SMILES for 3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol is Cc1ccc(COCC2CC(F)C(O)S2)cc1.
What is the InChIKey of 3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol?
The InChIKey is UTEMAHRGQXVFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-9-2-4-10(5-3-9)7-16-8-11-6-12(14)13(15)17-11/h2-5,11-13,15H,6-8H2,1H3.
What are the key properties of 3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol?
3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol has a molecular weight of 256.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol is sourced from PubChem (CID 144573143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).