2-ethylthiophene;2-ethylthioxanthen-9-one

C21H20OS2 — CID 161247685

IUPAC2-ethylthiophene;2-ethylthioxanthen-9-one
SMILESCCc1ccc2sc3ccccc3c(=O)c2c1.CCc1cccs1
InChIInChI=1S/C15H12OS.C6H8S/c1-2-10-7-8-14-12(9-10)15(16)11-5-3-4-6-13(11)17-14;1-2-6-4-3-5-7-6/h3-9H,2H2,1H3;3-5H,2H2,1H3
InChIKeyVAVSZCZBZLWGRC-UHFFFAOYSA-N
MW352.52 g/mol
LogP6.29
Rot. Bonds2

About 2-ethylthiophene;2-ethylthioxanthen-9-one

2-ethylthiophene;2-ethylthioxanthen-9-one (PubChem CID 161247685) has the molecular formula C21H20OS2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-ethylthiophene;2-ethylthioxanthen-9-one.

Molecular Properties

Compound Name2-ethylthiophene;2-ethylthioxanthen-9-one
PubChem CID161247685
Molecular FormulaC21H20OS2
Molecular Weight352.52 g/mol
Exact Mass352.10
IUPAC Name2-ethylthiophene;2-ethylthioxanthen-9-one
SMILESCCc1ccc2sc3ccccc3c(=O)c2c1.CCc1cccs1
InChIInChI=1S/C15H12OS.C6H8S/c1-2-10-7-8-14-12(9-10)15(16)11-5-3-4-6-13(11)17-14;1-2-6-4-3-5-7-6/h3-9H,2H2,1H3;3-5H,2H2,1H3
InChIKeyVAVSZCZBZLWGRC-UHFFFAOYSA-N
XLogP6.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,5-diethylthioxanthen-9-one
CID 18539503
diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913336
trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
CID 70864897
N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide
CID 173125042
triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide
CID 25018858
diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride
CID 157324830
3-butylthioxanthen-9-one
CID 122699511
anthracene;2,4-diethylthioxanthen-9-one
CID 174943312
2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane
CID 145465911
2-[4-[4-(4-ethylphenyl)phenyl]phenyl]dibenzothiophene
CID 126745943
3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide
CID 25019374
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316

Frequently Asked Questions

What is the IUPAC name of 2-ethylthiophene;2-ethylthioxanthen-9-one?
The IUPAC name of 2-ethylthiophene;2-ethylthioxanthen-9-one (CID 161247685) is 2-ethylthiophene;2-ethylthioxanthen-9-one.
What is the SMILES notation for 2-ethylthiophene;2-ethylthioxanthen-9-one?
The canonical SMILES for 2-ethylthiophene;2-ethylthioxanthen-9-one is CCc1ccc2sc3ccccc3c(=O)c2c1.CCc1cccs1.
What is the InChIKey of 2-ethylthiophene;2-ethylthioxanthen-9-one?
The InChIKey is VAVSZCZBZLWGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12OS.C6H8S/c1-2-10-7-8-14-12(9-10)15(16)11-5-3-4-6-13(11)17-14;1-2-6-4-3-5-7-6/h3-9H,2H2,1H3;3-5H,2H2,1H3.
What are the key properties of 2-ethylthiophene;2-ethylthioxanthen-9-one?
2-ethylthiophene;2-ethylthioxanthen-9-one has a molecular weight of 352.52 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylthiophene;2-ethylthioxanthen-9-one is sourced from PubChem (CID 161247685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).