3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione

C20H20O3S — CID 140898561

IUPAC3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione
SMILESCCc1ccc(-c2cc3ccc(OCO)cc3oc2=S)c(CC)c1
InChIInChI=1S/C20H20O3S/c1-3-13-5-8-17(14(4-2)9-13)18-10-15-6-7-16(22-12-21)11-19(15)23-20(18)24/h5-11,21H,3-4,12H2,1-2H3
InChIKeyHYXHACDINDNWNY-UHFFFAOYSA-N
MW340.44 g/mol
LogP5.28
Rot. Bonds5

About 3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione

3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione (PubChem CID 140898561) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is 3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione.

Molecular Properties

Compound Name3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione
PubChem CID140898561
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Name3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione
SMILESCCc1ccc(-c2cc3ccc(OCO)cc3oc2=S)c(CC)c1
InChIInChI=1S/C20H20O3S/c1-3-13-5-8-17(14(4-2)9-13)18-10-15-6-7-16(22-12-21)11-19(15)23-20(18)24/h5-11,21H,3-4,12H2,1-2H3
InChIKeyHYXHACDINDNWNY-UHFFFAOYSA-N
XLogP5.28
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate
CID 140898533
3-(2,4-diethylphenyl)-7-hydroxychromen-2-one
CID 126606459
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
[4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate
CID 126606440
1-(6-ethoxy-1-benzofuran-2-yl)ethanone
CID 146562669
(3-ethylazulen-1-yl)-(6-methoxy-1-benzofuran-2-yl)methanone
CID 11012943
2,4-diethyl-1-(4-ethylphenyl)benzene
CID 102240206
methyl 6-butoxy-1-benzofuran-2-carboxylate
CID 70308418
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633
1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
CID 153454794

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione?
The IUPAC name of 3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione (CID 140898561) is 3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione.
What is the SMILES notation for 3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione?
The canonical SMILES for 3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione is CCc1ccc(-c2cc3ccc(OCO)cc3oc2=S)c(CC)c1.
What is the InChIKey of 3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione?
The InChIKey is HYXHACDINDNWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S/c1-3-13-5-8-17(14(4-2)9-13)18-10-15-6-7-16(22-12-21)11-19(15)23-20(18)24/h5-11,21H,3-4,12H2,1-2H3.
What are the key properties of 3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione?
3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione has a molecular weight of 340.44 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione is sourced from PubChem (CID 140898561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).