1,1-dihydroxy-2,3-dihydrothiochromen-4-one

C9H10O3S — CID 68663566

IUPAC1,1-dihydroxy-2,3-dihydrothiochromen-4-one
SMILESO=C1CCS(O)(O)c2ccccc21
InChIInChI=1S/C9H10O3S/c10-8-5-6-13(11,12)9-4-2-1-3-7(8)9/h1-4,11-12H,5-6H2
InChIKeyARDVLRINARTJSA-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.38
Rot. Bonds

About 1,1-dihydroxy-2,3-dihydrothiochromen-4-one

1,1-dihydroxy-2,3-dihydrothiochromen-4-one (PubChem CID 68663566) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 1,1-dihydroxy-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name1,1-dihydroxy-2,3-dihydrothiochromen-4-one
PubChem CID68663566
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name1,1-dihydroxy-2,3-dihydrothiochromen-4-one
SMILESO=C1CCS(O)(O)c2ccccc21
InChIInChI=1S/C9H10O3S/c10-8-5-6-13(11,12)9-4-2-1-3-7(8)9/h1-4,11-12H,5-6H2
InChIKeyARDVLRINARTJSA-UHFFFAOYSA-N
XLogP2.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxy-2,3-dihydrothiochromen-4-one?
The IUPAC name of 1,1-dihydroxy-2,3-dihydrothiochromen-4-one (CID 68663566) is 1,1-dihydroxy-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 1,1-dihydroxy-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 1,1-dihydroxy-2,3-dihydrothiochromen-4-one is O=C1CCS(O)(O)c2ccccc21.
What is the InChIKey of 1,1-dihydroxy-2,3-dihydrothiochromen-4-one?
The InChIKey is ARDVLRINARTJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c10-8-5-6-13(11,12)9-4-2-1-3-7(8)9/h1-4,11-12H,5-6H2.
What are the key properties of 1,1-dihydroxy-2,3-dihydrothiochromen-4-one?
1,1-dihydroxy-2,3-dihydrothiochromen-4-one has a molecular weight of 198.24 g/mol, XLogP of 2.38, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxy-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 68663566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).