3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one

C22H24O2S — CID 126606369

IUPAC3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(S)cc3oc2=O)c(CC)c1
InChIInChI=1S/C22H24O2S/c1-3-5-6-7-15-8-11-19(16(4-2)12-15)20-13-17-9-10-18(25)14-21(17)24-22(20)23/h8-14,25H,3-7H2,1-2H3
InChIKeyGKWJLTMUDUOFIY-UHFFFAOYSA-N
MW352.50 g/mol
LogP6.04
Rot. Bonds6

About 3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one

3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one (PubChem CID 126606369) has the molecular formula C22H24O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one.

Molecular Properties

Compound Name3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one
PubChem CID126606369
Molecular FormulaC22H24O2S
Molecular Weight352.50 g/mol
Exact Mass352.15
IUPAC Name3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(S)cc3oc2=O)c(CC)c1
InChIInChI=1S/C22H24O2S/c1-3-5-6-7-15-8-11-19(16(4-2)12-15)20-13-17-9-10-18(25)14-21(17)24-22(20)23/h8-14,25H,3-7H2,1-2H3
InChIKeyGKWJLTMUDUOFIY-UHFFFAOYSA-N
XLogP6.04
TPSA30.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
3-(2,4-diethylphenyl)-7-hydroxychromen-2-one
CID 126606459
2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran
CID 155265744
7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 146412159
7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one
CID 153305950
3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 147832089
7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one
CID 153454826
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
CID 153454794
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
[3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
CID 155262654

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one?
The IUPAC name of 3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one (CID 126606369) is 3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one.
What is the SMILES notation for 3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one?
The canonical SMILES for 3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one is CCCCCc1ccc(-c2cc3ccc(S)cc3oc2=O)c(CC)c1.
What is the InChIKey of 3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one?
The InChIKey is GKWJLTMUDUOFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2S/c1-3-5-6-7-15-8-11-19(16(4-2)12-15)20-13-17-9-10-18(25)14-21(17)24-22(20)23/h8-14,25H,3-7H2,1-2H3.
What are the key properties of 3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one?
3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one has a molecular weight of 352.50 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one is sourced from PubChem (CID 126606369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).