(2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol

C12H11FN2OS — CID 54562416

IUPAC(2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol
SMILESO[C@H]1c2ccc(F)cc2S[C@H]1Cn1ccnc1
InChIInChI=1S/C12H11FN2OS/c13-8-1-2-9-10(5-8)17-11(12(9)16)6-15-4-3-14-7-15/h1-5,7,11-12,16H,6H2/t11-,12-/m0/s1
InChIKeyZRMGJIXOXLNGAE-RYUDHWBXSA-N
MW250.30 g/mol
LogP2.23
Rot. Bonds2

About (2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol

(2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol (PubChem CID 54562416) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is (2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol.

Molecular Properties

Compound Name(2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol
PubChem CID54562416
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name(2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol
SMILESO[C@H]1c2ccc(F)cc2S[C@H]1Cn1ccnc1
InChIInChI=1S/C12H11FN2OS/c13-8-1-2-9-10(5-8)17-11(12(9)16)6-15-4-3-14-7-15/h1-5,7,11-12,16H,6H2/t11-,12-/m0/s1
InChIKeyZRMGJIXOXLNGAE-RYUDHWBXSA-N
XLogP2.23
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol?
The IUPAC name of (2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol (CID 54562416) is (2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol.
What is the SMILES notation for (2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol?
The canonical SMILES for (2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol is O[C@H]1c2ccc(F)cc2S[C@H]1Cn1ccnc1.
What is the InChIKey of (2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol?
The InChIKey is ZRMGJIXOXLNGAE-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H11FN2OS/c13-8-1-2-9-10(5-8)17-11(12(9)16)6-15-4-3-14-7-15/h1-5,7,11-12,16H,6H2/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol?
(2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol has a molecular weight of 250.30 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-6-fluoro-2-(imidazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol is sourced from PubChem (CID 54562416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).