3-thianthren-5-ium-5-ylpentan-2-one

C17H17OS2+ — CID 11617990

IUPAC3-thianthren-5-ium-5-ylpentan-2-one
SMILESCCC(C(C)=O)[S+]1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H17OS2/c1-3-15(12(2)18)20-16-10-6-4-8-13(16)19-14-9-5-7-11-17(14)20/h4-11,15H,3H2,1-2H3/q+1
InChIKeyHSPGKLJKNUIPLJ-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.56
Rot. Bonds3

About 3-thianthren-5-ium-5-ylpentan-2-one

3-thianthren-5-ium-5-ylpentan-2-one (PubChem CID 11617990) has the molecular formula C17H17OS2+ and a molecular weight of 301.46 g/mol. Its IUPAC name is 3-thianthren-5-ium-5-ylpentan-2-one.

Molecular Properties

Compound Name3-thianthren-5-ium-5-ylpentan-2-one
PubChem CID11617990
Molecular FormulaC17H17OS2+
Molecular Weight301.46 g/mol
Exact Mass301.07
IUPAC Name3-thianthren-5-ium-5-ylpentan-2-one
SMILESCCC(C(C)=O)[S+]1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H17OS2/c1-3-15(12(2)18)20-16-10-6-4-8-13(16)19-14-9-5-7-11-17(14)20/h4-11,15H,3H2,1-2H3/q+1
InChIKeyHSPGKLJKNUIPLJ-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-pent-2-en-2-yl]thianthren-5-ium
CID 11749454
2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 88725230
1-amino-1-(2-ethylphenyl)propan-2-one
CID 55294273
1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate
CID 138961660
5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium
CID 176904506
N-(4,5-dimethyl-2-thianthren-5-ium-5-ylphenyl)-N-ethylacetamide perchlorate
CID 10649235
1-phenothiazin-10-ylpropylphosphonic acid
CID 69302090
(3S)-3-amino-4-(2-ethylphenyl)butan-2-one
CID 177035778
3-propanoylphenothiazine-10-carboxylic acid
CID 154096158
3-methyl-1-phenothiazin-10-ylbutan-2-one
CID 79395572
1-ethylphenothiazine-10-carboxylic acid;hydrochloride
CID 174463458
[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;(4-thianthren-5-ium-5-ylphenyl) 2,2-dimethylbutanoate;(4-thianthren-5-ium-5-ylphenyl) 2-methylbutanoate
CID 159886243

Frequently Asked Questions

What is the IUPAC name of 3-thianthren-5-ium-5-ylpentan-2-one?
The IUPAC name of 3-thianthren-5-ium-5-ylpentan-2-one (CID 11617990) is 3-thianthren-5-ium-5-ylpentan-2-one.
What is the SMILES notation for 3-thianthren-5-ium-5-ylpentan-2-one?
The canonical SMILES for 3-thianthren-5-ium-5-ylpentan-2-one is CCC(C(C)=O)[S+]1c2ccccc2Sc2ccccc21.
What is the InChIKey of 3-thianthren-5-ium-5-ylpentan-2-one?
The InChIKey is HSPGKLJKNUIPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17OS2/c1-3-15(12(2)18)20-16-10-6-4-8-13(16)19-14-9-5-7-11-17(14)20/h4-11,15H,3H2,1-2H3/q+1.
What are the key properties of 3-thianthren-5-ium-5-ylpentan-2-one?
3-thianthren-5-ium-5-ylpentan-2-one has a molecular weight of 301.46 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thianthren-5-ium-5-ylpentan-2-one is sourced from PubChem (CID 11617990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).