ethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one

C19H22O3S — CID 142068386

IUPACethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one
SMILESCC.COc1ccc(C2(C)CSc3cc(O)ccc3C2=O)cc1
InChIInChI=1S/C17H16O3S.C2H6/c1-17(11-3-6-13(20-2)7-4-11)10-21-15-9-12(18)5-8-14(15)16(17)19;1-2/h3-9,18H,10H2,1-2H3;1-2H3
InChIKeyJUAJMHPBTJWNOD-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.67
Rot. Bonds2

About ethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one

ethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one (PubChem CID 142068386) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is ethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one.

Molecular Properties

Compound Nameethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one
PubChem CID142068386
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Nameethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one
SMILESCC.COc1ccc(C2(C)CSc3cc(O)ccc3C2=O)cc1
InChIInChI=1S/C17H16O3S.C2H6/c1-17(11-3-6-13(20-2)7-4-11)10-21-15-9-12(18)5-8-14(15)16(17)19;1-2/h3-9,18H,10H2,1-2H3;1-2H3
InChIKeyJUAJMHPBTJWNOD-UHFFFAOYSA-N
XLogP4.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-Methoxy-3-phenyl-1H-isothiochromen-4(3H)-one
CID 308180
2-(4-methoxyphenyl)-4H-thiochromen-4-one
CID 2324877
(Z)-3-(4-methoxybenzylidene)thiochroman-4-one
CID 6364803
4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl-
CID 100774
2-{[2-(4-Methoxyphenyl)-2-oxoethyl]sulfanyl}benzoic acid
CID 1539829
7-Methoxythiochroman-4-one
CID 849527
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((2-methoxyphenyl)methylene)-, (Z)-
CID 6449196
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((3,4-dimethoxyphenyl)methylene)-, (Z)-
CID 6449197
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((4-hydroxy-3-methoxyphenyl)methylene)-, (Z)-
CID 6449198
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-methoxy-3-((4-methoxyphenyl)methylene)-, (Z)-
CID 6449201
1-(4-Hydroxyphenyl)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 2888409
7-methoxy-2-methyl-2,3-dihydro-4H-thiochromen-4-one
CID 3423606

Frequently Asked Questions

What is the IUPAC name of ethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one?
The IUPAC name of ethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one (CID 142068386) is ethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one.
What is the SMILES notation for ethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one?
The canonical SMILES for ethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one is CC.COc1ccc(C2(C)CSc3cc(O)ccc3C2=O)cc1.
What is the InChIKey of ethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one?
The InChIKey is JUAJMHPBTJWNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S.C2H6/c1-17(11-3-6-13(20-2)7-4-11)10-21-15-9-12(18)5-8-14(15)16(17)19;1-2/h3-9,18H,10H2,1-2H3;1-2H3.
What are the key properties of ethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one?
ethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one has a molecular weight of 330.45 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-hydroxy-3-(4-methoxyphenyl)-3-methyl-2H-thiochromen-4-one is sourced from PubChem (CID 142068386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).