(9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one

C13H12OS — CID 126606929

IUPAC(9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one
SMILESO=C1c2ccccc2SC2C=CCC[C@H]12
InChIInChI=1S/C13H12OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3-5,7-8,10,12H,2,6H2/t10-,12?/m0/s1
InChIKeyJTANDECHLFDTJL-NUHJPDEHSA-N
MW216.31 g/mol
LogP3.31
Rot. Bonds

About (9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one

(9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one (PubChem CID 126606929) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is (9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one.

Molecular Properties

Compound Name(9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one
PubChem CID126606929
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name(9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one
SMILESO=C1c2ccccc2SC2C=CCC[C@H]12
InChIInChI=1S/C13H12OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3-5,7-8,10,12H,2,6H2/t10-,12?/m0/s1
InChIKeyJTANDECHLFDTJL-NUHJPDEHSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Isopropylthioxanthone
CID 79633
Thioxanthone
CID 10295
2,4-Diethylthioxanthone
CID 122825
3,4-dihydro-2H-1lambda6-benzothiopyran-1,1,4-trione
CID 345951
2-Phenyl-4H-1-benzothiopyran-4-one
CID 69914
1-(4-(Methylthio)phenyl)ethan-1-one
CID 74501
Thioxanthen-9-one 10,10-dioxide
CID 220255
Thiochroman-4-one
CID 19048
4H-1-Benzothiopyran-4-one
CID 95225
4-Isopropylthioxanthone
CID 158403
2-Methyl-4H-1-benzothiopyran-4-one
CID 330346
2-Methylthioxanthone
CID 27479

Frequently Asked Questions

What is the IUPAC name of (9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one?
The IUPAC name of (9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one (CID 126606929) is (9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one.
What is the SMILES notation for (9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one?
The canonical SMILES for (9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one is O=C1c2ccccc2SC2C=CCC[C@H]12.
What is the InChIKey of (9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one?
The InChIKey is JTANDECHLFDTJL-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H12OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3-5,7-8,10,12H,2,6H2/t10-,12?/m0/s1.
What are the key properties of (9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one?
(9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one has a molecular weight of 216.31 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-1,2,4a,9a-tetrahydrothioxanthen-9-one is sourced from PubChem (CID 126606929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).