1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione

C17H16O3S — CID 90354576

IUPAC1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccs1)c1ccc2c(c1)CCCO2
InChIInChI=1S/C17H16O3S/c18-14(6-7-15(19)17-4-2-10-21-17)12-5-8-16-13(11-12)3-1-9-20-16/h2,4-5,8,10-11H,1,3,6-7,9H2
InChIKeyYJGRASAUUBGJCZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.92
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione

1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 90354576) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione
PubChem CID90354576
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccs1)c1ccc2c(c1)CCCO2
InChIInChI=1S/C17H16O3S/c18-14(6-7-15(19)17-4-2-10-21-17)12-5-8-16-13(11-12)3-1-9-20-16/h2,4-5,8,10-11H,1,3,6-7,9H2
InChIKeyYJGRASAUUBGJCZ-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 90355177
1-(3,4-dihydro-2H-chromen-6-yl)pentan-1-one
CID 61027347
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 10352535
[3-(3,4-dihydro-2H-chromen-6-yl)-3-oxopropyl]-dimethylazanium
CID 7214406
1-(3,4-dihydro-2H-chromen-6-yl)-3-(methylamino)propan-1-one
CID 82493834
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 26712354
2-(4-chlorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 61027612
1-(3,4-dihydro-2H-chromen-6-yl)-2-(4-methylphenyl)ethanone
CID 61026711
2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
CID 82242395
N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide
CID 2487694
1-(1-benzofuran-5-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 90363754
1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione
CID 78322586

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione (CID 90354576) is 1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)c1cccs1)c1ccc2c(c1)CCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is YJGRASAUUBGJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c18-14(6-7-15(19)17-4-2-10-21-17)12-5-8-16-13(11-12)3-1-9-20-16/h2,4-5,8,10-11H,1,3,6-7,9H2.
What are the key properties of 1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione?
1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 300.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 90354576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).