6-hydroxysulfanyl-2,3-dihydrochromen-4-one

C9H8O3S — CID 57099381

IUPAC6-hydroxysulfanyl-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2ccc(SO)cc21
InChIInChI=1S/C9H8O3S/c10-8-3-4-12-9-2-1-6(13-11)5-7(8)9/h1-2,5,11H,3-4H2
InChIKeyBVFFWTUCLFPQGC-UHFFFAOYSA-N
MW196.23 g/mol
LogP2.22
Rot. Bonds1

About 6-hydroxysulfanyl-2,3-dihydrochromen-4-one

6-hydroxysulfanyl-2,3-dihydrochromen-4-one (PubChem CID 57099381) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 6-hydroxysulfanyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-hydroxysulfanyl-2,3-dihydrochromen-4-one
PubChem CID57099381
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name6-hydroxysulfanyl-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2ccc(SO)cc21
InChIInChI=1S/C9H8O3S/c10-8-3-4-12-9-2-1-6(13-11)5-7(8)9/h1-2,5,11H,3-4H2
InChIKeyBVFFWTUCLFPQGC-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxysulfanyl-2,3-dihydrochromen-4-one?
The IUPAC name of 6-hydroxysulfanyl-2,3-dihydrochromen-4-one (CID 57099381) is 6-hydroxysulfanyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-hydroxysulfanyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-hydroxysulfanyl-2,3-dihydrochromen-4-one is O=C1CCOc2ccc(SO)cc21.
What is the InChIKey of 6-hydroxysulfanyl-2,3-dihydrochromen-4-one?
The InChIKey is BVFFWTUCLFPQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-8-3-4-12-9-2-1-6(13-11)5-7(8)9/h1-2,5,11H,3-4H2.
What are the key properties of 6-hydroxysulfanyl-2,3-dihydrochromen-4-one?
6-hydroxysulfanyl-2,3-dihydrochromen-4-one has a molecular weight of 196.23 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxysulfanyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 57099381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).