4-ethyl-4H-thiochromen-3-one

C11H12OS — CID 163908052

IUPAC4-ethyl-4H-thiochromen-3-one
SMILESCCC1C(=O)CSc2ccccc21
InChIInChI=1S/C11H12OS/c1-2-8-9-5-3-4-6-11(9)13-7-10(8)12/h3-6,8H,2,7H2,1H3
InChIKeyQPRYITWQXGNIDX-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.86
Rot. Bonds1

About 4-ethyl-4H-thiochromen-3-one

4-ethyl-4H-thiochromen-3-one (PubChem CID 163908052) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 4-ethyl-4H-thiochromen-3-one.

Molecular Properties

Compound Name4-ethyl-4H-thiochromen-3-one
PubChem CID163908052
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name4-ethyl-4H-thiochromen-3-one
SMILESCCC1C(=O)CSc2ccccc21
InChIInChI=1S/C11H12OS/c1-2-8-9-5-3-4-6-11(9)13-7-10(8)12/h3-6,8H,2,7H2,1H3
InChIKeyQPRYITWQXGNIDX-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 23225742
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3,4-dihydro-2H-thiochromen-4-ylmethanamine
CID 82409281
4-iodo-3,4-dihydro-2H-thiochromene
CID 70353401
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide
CID 79810400
(11R)-6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide
CID 827179
ethyl 2-(2,3-dihydro-1-benzothiophen-3-yl)acetate
CID 19081469
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one
CID 79220650
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea
CID 7112992
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 79024984
ethane;4-methyl-3,4-dihydro-2H-thiochromene
CID 143216887
lithium 3,4-dihydro-2H-thiochromen-4-olate
CID 20660965

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4H-thiochromen-3-one?
The IUPAC name of 4-ethyl-4H-thiochromen-3-one (CID 163908052) is 4-ethyl-4H-thiochromen-3-one.
What is the SMILES notation for 4-ethyl-4H-thiochromen-3-one?
The canonical SMILES for 4-ethyl-4H-thiochromen-3-one is CCC1C(=O)CSc2ccccc21.
What is the InChIKey of 4-ethyl-4H-thiochromen-3-one?
The InChIKey is QPRYITWQXGNIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-2-8-9-5-3-4-6-11(9)13-7-10(8)12/h3-6,8H,2,7H2,1H3.
What are the key properties of 4-ethyl-4H-thiochromen-3-one?
4-ethyl-4H-thiochromen-3-one has a molecular weight of 192.28 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4H-thiochromen-3-one is sourced from PubChem (CID 163908052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).