5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol

C9H9FO2S — CID 142600998

IUPAC5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol
SMILESOC1CCOc2c(S)ccc(F)c21
InChIInChI=1S/C9H9FO2S/c10-5-1-2-7(13)9-8(5)6(11)3-4-12-9/h1-2,6,11,13H,3-4H2
InChIKeyDUYKRUJGAYXQKQ-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.93
Rot. Bonds

About 5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol

5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol (PubChem CID 142600998) has the molecular formula C9H9FO2S and a molecular weight of 200.23 g/mol. Its IUPAC name is 5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol
PubChem CID142600998
Molecular FormulaC9H9FO2S
Molecular Weight200.23 g/mol
Exact Mass200.03
IUPAC Name5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol
SMILESOC1CCOc2c(S)ccc(F)c21
InChIInChI=1S/C9H9FO2S/c10-5-1-2-7(13)9-8(5)6(11)3-4-12-9/h1-2,6,11,13H,3-4H2
InChIKeyDUYKRUJGAYXQKQ-UHFFFAOYSA-N
XLogP1.93
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Chroman-4-ol
CID 92890
(4S)-3,4-dihydro-2H-1-benzopyran-4-ol
CID 7058027
(R)-4-Chromanol
CID 640695
(4R)-5,7-difluoro-3,4-dihydro-2H-1-benzopyran-4-ol
CID 45075740
(4R)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-ol
CID 47003481
(4S)-5,7-difluoro-3,4-dihydro-2H-1-benzopyran-4-ol
CID 64985321
(4R)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-ol
CID 75356582
7-Fluoro-3,3-dimethyl-2,4-dihydrochromen-4-ol
CID 168273868
6-Fluoro-3,3-dimethyl-2,4-dihydrochromen-4-ol
CID 168290609
2-(Trifluoromethyl)chroman-4-ol
CID 16761719
(4S)-8-fluoro-3,4-dihydro-2H-1-benzopyran-4-ol
CID 47003480
(4R)-5,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-ol
CID 65752872

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of 5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol (CID 142600998) is 5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for 5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for 5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol is OC1CCOc2c(S)ccc(F)c21.
What is the InChIKey of 5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is DUYKRUJGAYXQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2S/c10-5-1-2-7(13)9-8(5)6(11)3-4-12-9/h1-2,6,11,13H,3-4H2.
What are the key properties of 5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol?
5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 200.23 g/mol, XLogP of 1.93, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 142600998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).