(4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one

C13H12OS — CID 101422473

IUPAC(4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one
SMILESO=C1CCC[C@H]2Sc3ccccc3C=C12
InChIInChI=1S/C13H12OS/c14-11-5-3-7-13-10(11)8-9-4-1-2-6-12(9)15-13/h1-2,4,6,8,13H,3,5,7H2/t13-/m1/s1
InChIKeyWWRHXZLDXXMOEG-CYBMUJFWSA-N
MW216.31 g/mol
LogP3.30
Rot. Bonds

About (4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one

(4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one (PubChem CID 101422473) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is (4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one.

Molecular Properties

Compound Name(4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one
PubChem CID101422473
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name(4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one
SMILESO=C1CCC[C@H]2Sc3ccccc3C=C12
InChIInChI=1S/C13H12OS/c14-11-5-3-7-13-10(11)8-9-4-1-2-6-12(9)15-13/h1-2,4,6,8,13H,3,5,7H2/t13-/m1/s1
InChIKeyWWRHXZLDXXMOEG-CYBMUJFWSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one
CID 102435735
4a-methyl-3,4-dihydro-2H-thioxanthen-1-one
CID 86252157
6a,7,8,9-tetrahydro-6H-quinolino[2,3-b]quinolin-10-one
CID 170563547
(4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one
CID 154714956
(2R)-2-methyl-2H-thiochromene-3-carbaldehyde
CID 101402835
6-methoxy-1,2,3,6,7,8,9,9a-octahydrobenzo[7]annulen-4-one
CID 11435495
6-phenylthiane-2-thione
CID 100945824
(7aS)-1,2,5,6,7,7a-hexahydroinden-4-one
CID 130737213
(2R)-2-[(1R)-2-oxocyclopentyl]-4H-1,4-benzothiazin-3-one
CID 2443133
(2S,6S)-2,6-diphenylthiane
CID 7065629
2-methyl-2,3-dihydro-1,4-benzothiazepine
CID 139715140
(5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one
CID 10060386

Frequently Asked Questions

What is the IUPAC name of (4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one?
The IUPAC name of (4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one (CID 101422473) is (4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one.
What is the SMILES notation for (4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one?
The canonical SMILES for (4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one is O=C1CCC[C@H]2Sc3ccccc3C=C12.
What is the InChIKey of (4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one?
The InChIKey is WWRHXZLDXXMOEG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H12OS/c14-11-5-3-7-13-10(11)8-9-4-1-2-6-12(9)15-13/h1-2,4,6,8,13H,3,5,7H2/t13-/m1/s1.
What are the key properties of (4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one?
(4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one has a molecular weight of 216.31 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one is sourced from PubChem (CID 101422473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).