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

C9H9ClO2S — CID 145411169

IUPAC5-chloro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol
SMILESOC1CCOc2c(S)ccc(Cl)c21
InChIInChI=1S/C9H9ClO2S/c10-5-1-2-7(13)9-8(5)6(11)3-4-12-9/h1-2,6,11,13H,3-4H2
InChIKeySJGRVUKJGZRPJR-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.44
Rot. Bonds

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

5-chloro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol (PubChem CID 145411169) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 5-chloro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name5-chloro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol
PubChem CID145411169
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name5-chloro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol
SMILESOC1CCOc2c(S)ccc(Cl)c21
InChIInChI=1S/C9H9ClO2S/c10-5-1-2-7(13)9-8(5)6(11)3-4-12-9/h1-2,6,11,13H,3-4H2
InChIKeySJGRVUKJGZRPJR-UHFFFAOYSA-N
XLogP2.44
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.44
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

5-Chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonyl chloride
CID 132203079
5-chloro-8-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 130760315
5-fluoro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol
CID 142600998
5-Chloro-4,4-difluoro-2,3-dihydrochromene-8-thiol
CID 145411205
5-Chloro-4,4,8-tris(methylsulfanyl)-2,3-dihydrochromene
CID 57263647
[2-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-8-yl] thiohypochlorite
CID 139640204
5-Chloro-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide
CID 150825753
[2-Chloro-6-(2-methylsulfanylphenoxy)phenyl]methanol
CID 63647321
[2-Chloro-6-(oxan-4-yloxy)phenyl]methanol
CID 114320600
5-Chlorochroman-4-ol
CID 129915830
(4S)-5-chloro-3,4-dihydro-2H-chromen-4-ol
CID 130700540
(4R)-5-chloro-3,4-dihydro-2H-chromen-4-ol
CID 131209263

Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of 5-chloro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol (CID 145411169) is 5-chloro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for 5-chloro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for 5-chloro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol is OC1CCOc2c(S)ccc(Cl)c21.
What is the InChIKey of 5-chloro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is SJGRVUKJGZRPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/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-chloro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol?
5-chloro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 216.69 g/mol, XLogP of 2.44, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-sulfanyl-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 145411169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).