(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol

C18H19FO3S — CID 24865497

IUPAC(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol
SMILESCc1ccc([S@@](=O)C[C@@H](O)[C@@H]2CCc3cc(F)ccc3O2)cc1
InChIInChI=1S/C18H19FO3S/c1-12-2-6-15(7-3-12)23(21)11-16(20)18-8-4-13-10-14(19)5-9-17(13)22-18/h2-3,5-7,9-10,16,18,20H,4,8,11H2,1H3/t16-,18+,23+/m1/s1
InChIKeyXQTGZJNPFUJUTC-QSAZIKIQSA-N
MW334.41 g/mol
LogP3.00
Rot. Bonds4

About (1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol

(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol (PubChem CID 24865497) has the molecular formula C18H19FO3S and a molecular weight of 334.41 g/mol. Its IUPAC name is (1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol
PubChem CID24865497
Molecular FormulaC18H19FO3S
Molecular Weight334.41 g/mol
Exact Mass334.10
IUPAC Name(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol
SMILESCc1ccc([S@@](=O)C[C@@H](O)[C@@H]2CCc3cc(F)ccc3O2)cc1
InChIInChI=1S/C18H19FO3S/c1-12-2-6-15(7-3-12)23(21)11-16(20)18-8-4-13-10-14(19)5-9-17(13)22-18/h2-3,5-7,9-10,16,18,20H,4,8,11H2,1H3/t16-,18+,23+/m1/s1
InChIKeyXQTGZJNPFUJUTC-QSAZIKIQSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol?
The IUPAC name of (1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol (CID 24865497) is (1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol.
What is the SMILES notation for (1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol?
The canonical SMILES for (1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol is Cc1ccc([S@@](=O)C[C@@H](O)[C@@H]2CCc3cc(F)ccc3O2)cc1.
What is the InChIKey of (1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol?
The InChIKey is XQTGZJNPFUJUTC-QSAZIKIQSA-N. The full InChI is InChI=1S/C18H19FO3S/c1-12-2-6-15(7-3-12)23(21)11-16(20)18-8-4-13-10-14(19)5-9-17(13)22-18/h2-3,5-7,9-10,16,18,20H,4,8,11H2,1H3/t16-,18+,23+/m1/s1.
What are the key properties of (1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol?
(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol has a molecular weight of 334.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanol is sourced from PubChem (CID 24865497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).