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

C19H23FO2S — CID 135061759

IUPAC(1S,2S)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](F)[C@@H](O)C(C)(C)C)cc1
InChIInChI=1S/C19H23FO2S/c1-13-9-11-14(12-10-13)23(22)16-8-6-5-7-15(16)17(20)18(21)19(2,3)4/h5-12,17-18,21H,1-4H3/t17-,18+,23-/m0/s1
InChIKeyCOPSUBDCOGLSKS-IXFSTUDKSA-N
MW334.46 g/mol
LogP4.58
Rot. Bonds4

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

(1S,2S)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol (PubChem CID 135061759) has the molecular formula C19H23FO2S and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2S)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
PubChem CID135061759
Molecular FormulaC19H23FO2S
Molecular Weight334.46 g/mol
Exact Mass334.14
IUPAC Name(1S,2S)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](F)[C@@H](O)C(C)(C)C)cc1
InChIInChI=1S/C19H23FO2S/c1-13-9-11-14(12-10-13)23(22)16-8-6-5-7-15(16)17(20)18(21)19(2,3)4/h5-12,17-18,21H,1-4H3/t17-,18+,23-/m0/s1
InChIKeyCOPSUBDCOGLSKS-IXFSTUDKSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.58
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-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol?
The IUPAC name of (1S,2S)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol (CID 135061759) is (1S,2S)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol.
What is the SMILES notation for (1S,2S)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol?
The canonical SMILES for (1S,2S)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol is Cc1ccc([S@](=O)c2ccccc2[C@H](F)[C@@H](O)C(C)(C)C)cc1.
What is the InChIKey of (1S,2S)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol?
The InChIKey is COPSUBDCOGLSKS-IXFSTUDKSA-N. The full InChI is InChI=1S/C19H23FO2S/c1-13-9-11-14(12-10-13)23(22)16-8-6-5-7-15(16)17(20)18(21)19(2,3)4/h5-12,17-18,21H,1-4H3/t17-,18+,23-/m0/s1.
What are the key properties of (1S,2S)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol?
(1S,2S)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol has a molecular weight of 334.46 g/mol, XLogP of 4.58, 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-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol is sourced from PubChem (CID 135061759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).