2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone

C12H12O2S2 — CID 70599984

IUPAC2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone
SMILESO=C(C1=CC=CCS1)C(O)C1=CC=CCS1
InChIInChI=1S/C12H12O2S2/c13-11(9-5-1-3-7-15-9)12(14)10-6-2-4-8-16-10/h1-6,11,13H,7-8H2
InChIKeyCATXSIIYHABMLB-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.29
Rot. Bonds3

About 2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone

2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone (PubChem CID 70599984) has the molecular formula C12H12O2S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone.

Molecular Properties

Compound Name2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone
PubChem CID70599984
Molecular FormulaC12H12O2S2
Molecular Weight252.36 g/mol
Exact Mass252.03
IUPAC Name2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone
SMILESO=C(C1=CC=CCS1)C(O)C1=CC=CCS1
InChIInChI=1S/C12H12O2S2/c13-11(9-5-1-3-7-15-9)12(14)10-6-2-4-8-16-10/h1-6,11,13H,7-8H2
InChIKeyCATXSIIYHABMLB-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone?
The IUPAC name of 2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone (CID 70599984) is 2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone.
What is the SMILES notation for 2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone?
The canonical SMILES for 2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone is O=C(C1=CC=CCS1)C(O)C1=CC=CCS1.
What is the InChIKey of 2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone?
The InChIKey is CATXSIIYHABMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S2/c13-11(9-5-1-3-7-15-9)12(14)10-6-2-4-8-16-10/h1-6,11,13H,7-8H2.
What are the key properties of 2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone?
2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone has a molecular weight of 252.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,2-bis(2H-thiopyran-6-yl)ethanone is sourced from PubChem (CID 70599984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).