3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one

C23H24O3S — CID 59545602

IUPAC3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one
SMILESCC(=O)c1cc2cc(CCc3ccc(CSC(C)C)cc3)ccc2oc1=O
InChIInChI=1S/C23H24O3S/c1-15(2)27-14-19-8-5-17(6-9-19)4-7-18-10-11-22-20(12-18)13-21(16(3)24)23(25)26-22/h5-6,8-13,15H,4,7,14H2,1-3H3
InChIKeyKSEKUBGVVCVUON-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.42
Rot. Bonds7

About 3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one

3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one (PubChem CID 59545602) has the molecular formula C23H24O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one.

Molecular Properties

Compound Name3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one
PubChem CID59545602
Molecular FormulaC23H24O3S
Molecular Weight380.51 g/mol
Exact Mass380.14
IUPAC Name3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one
SMILESCC(=O)c1cc2cc(CCc3ccc(CSC(C)C)cc3)ccc2oc1=O
InChIInChI=1S/C23H24O3S/c1-15(2)27-14-19-8-5-17(6-9-19)4-7-18-10-11-22-20(12-18)13-21(16(3)24)23(25)26-22/h5-6,8-13,15H,4,7,14H2,1-3H3
InChIKeyKSEKUBGVVCVUON-UHFFFAOYSA-N
XLogP5.42
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate
CID 18681666
3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one
CID 58143893
1-(5-propyl-1-benzofuran-2-yl)ethanone
CID 65428226
N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794539
N-[1-[5-[2-(4-hydroxyphenyl)ethyl]-1-benzofuran-2-yl]ethyl]acetamide
CID 58047066
6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide
CID 2090696
(3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate
CID 25188728
(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
(2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate
CID 129041811
6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid
CID 10541491
N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23658676
N-(1-hydroxypropan-2-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 109388309

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one?
The IUPAC name of 3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one (CID 59545602) is 3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one.
What is the SMILES notation for 3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one?
The canonical SMILES for 3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one is CC(=O)c1cc2cc(CCc3ccc(CSC(C)C)cc3)ccc2oc1=O.
What is the InChIKey of 3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one?
The InChIKey is KSEKUBGVVCVUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O3S/c1-15(2)27-14-19-8-5-17(6-9-19)4-7-18-10-11-22-20(12-18)13-21(16(3)24)23(25)26-22/h5-6,8-13,15H,4,7,14H2,1-3H3.
What are the key properties of 3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one?
3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one has a molecular weight of 380.51 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one is sourced from PubChem (CID 59545602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).