(3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol

C22H29FO2S — CID 144573136

IUPAC(3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol
SMILESCc1ccc(CO)cc1.Cc1ccc(COCC2C[C@H](F)C(C)S2)cc1
InChIInChI=1S/C14H19FOS.C8H10O/c1-10-3-5-12(6-4-10)8-16-9-13-7-14(15)11(2)17-13;1-7-2-4-8(6-9)5-3-7/h3-6,11,13-14H,7-9H2,1-2H3;2-5,9H,6H2,1H3/t11?,13?,14-;/m0./s1
InChIKeyXVIDYDPSDWPPEX-JOOYLYHMSA-N
MW376.54 g/mol
LogP5.23
Rot. Bonds5

About (3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol

(3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol (PubChem CID 144573136) has the molecular formula C22H29FO2S and a molecular weight of 376.54 g/mol. Its IUPAC name is (3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol.

Molecular Properties

Compound Name(3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol
PubChem CID144573136
Molecular FormulaC22H29FO2S
Molecular Weight376.54 g/mol
Exact Mass376.19
IUPAC Name(3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol
SMILESCc1ccc(CO)cc1.Cc1ccc(COCC2C[C@H](F)C(C)S2)cc1
InChIInChI=1S/C14H19FOS.C8H10O/c1-10-3-5-12(6-4-10)8-16-9-13-7-14(15)11(2)17-13;1-7-2-4-8(6-9)5-3-7/h3-6,11,13-14H,7-9H2,1-2H3;2-5,9H,6H2,1H3/t11?,13?,14-;/m0./s1
InChIKeyXVIDYDPSDWPPEX-JOOYLYHMSA-N
XLogP5.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol
CID 144573143
2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol
CID 144573183
5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-ol
CID 144573190
[(5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 135013187
(4-methylphenyl)methanol
CID 138734499
ethane;(4-methylphenyl)methanol;hydrate
CID 144684706
(2S)-2-[(4-methylphenyl)methoxymethyl]pyrrolidine
CID 35753990
[4-(pyrrolidin-2-ylmethoxymethyl)phenyl]methanol
CID 106937811
[4-[4-(ethoxymethyl)phenyl]phenyl]methanol
CID 123162407
5-[(4-methylphenyl)methoxymethyl]pyrrolidine-3-thiol
CID 18440976
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
1-(ethoxymethyl)-4-methylbenzene
CID 12727419

Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol?
The IUPAC name of (3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol (CID 144573136) is (3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol.
What is the SMILES notation for (3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol?
The canonical SMILES for (3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol is Cc1ccc(CO)cc1.Cc1ccc(COCC2C[C@H](F)C(C)S2)cc1.
What is the InChIKey of (3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol?
The InChIKey is XVIDYDPSDWPPEX-JOOYLYHMSA-N. The full InChI is InChI=1S/C14H19FOS.C8H10O/c1-10-3-5-12(6-4-10)8-16-9-13-7-14(15)11(2)17-13;1-7-2-4-8(6-9)5-3-7/h3-6,11,13-14H,7-9H2,1-2H3;2-5,9H,6H2,1H3/t11?,13?,14-;/m0./s1.
What are the key properties of (3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol?
(3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol has a molecular weight of 376.54 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol is sourced from PubChem (CID 144573136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).