(1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol

C20H25FO2S — CID 135061871

IUPAC(1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](F)[C@@](C)(O)C(C)(C)C)cc1
InChIInChI=1S/C20H25FO2S/c1-14-10-12-15(13-11-14)24(23)17-9-7-6-8-16(17)18(21)20(5,22)19(2,3)4/h6-13,18,22H,1-5H3/t18-,20+,24-/m0/s1
InChIKeyFVQTXHLOXYQTTF-NRYAXDJKSA-N
MW348.48 g/mol
LogP4.97
Rot. Bonds4

About (1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol

(1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol (PubChem CID 135061871) has the molecular formula C20H25FO2S and a molecular weight of 348.48 g/mol. Its IUPAC name is (1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
PubChem CID135061871
Molecular FormulaC20H25FO2S
Molecular Weight348.48 g/mol
Exact Mass348.16
IUPAC Name(1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](F)[C@@](C)(O)C(C)(C)C)cc1
InChIInChI=1S/C20H25FO2S/c1-14-10-12-15(13-11-14)24(23)17-9-7-6-8-16(17)18(21)20(5,22)19(2,3)4/h6-13,18,22H,1-5H3/t18-,20+,24-/m0/s1
InChIKeyFVQTXHLOXYQTTF-NRYAXDJKSA-N
XLogP4.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol?
The IUPAC name of (1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol (CID 135061871) is (1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol.
What is the SMILES notation for (1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol?
The canonical SMILES for (1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol is Cc1ccc([S@](=O)c2ccccc2[C@H](F)[C@@](C)(O)C(C)(C)C)cc1.
What is the InChIKey of (1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol?
The InChIKey is FVQTXHLOXYQTTF-NRYAXDJKSA-N. The full InChI is InChI=1S/C20H25FO2S/c1-14-10-12-15(13-11-14)24(23)17-9-7-6-8-16(17)18(21)20(5,22)19(2,3)4/h6-13,18,22H,1-5H3/t18-,20+,24-/m0/s1.
What are the key properties of (1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol?
(1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol has a molecular weight of 348.48 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol is sourced from PubChem (CID 135061871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).