(3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one

C18H18OS — CID 59079081

IUPAC(3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one
SMILESCc1ccc([C@]2(C)CSc3cc(C)ccc3C2=O)cc1
InChIInChI=1S/C18H18OS/c1-12-4-7-14(8-5-12)18(3)11-20-16-10-13(2)6-9-15(16)17(18)19/h4-10H,11H2,1-3H3/t18-/m0/s1
InChIKeyQLIKUQPXEMFGJY-SFHVURJKSA-N
MW282.41 g/mol
LogP4.55
Rot. Bonds1

About (3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one

(3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one (PubChem CID 59079081) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is (3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one.

Molecular Properties

Compound Name(3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one
PubChem CID59079081
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name(3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one
SMILESCc1ccc([C@]2(C)CSc3cc(C)ccc3C2=O)cc1
InChIInChI=1S/C18H18OS/c1-12-4-7-14(8-5-12)18(3)11-20-16-10-13(2)6-9-15(16)17(18)19/h4-10H,11H2,1-3H3/t18-/m0/s1
InChIKeyQLIKUQPXEMFGJY-SFHVURJKSA-N
XLogP4.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one
CID 159164731
3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid
CID 59148549
2-methyl-2-(4-methylphenyl)-3,4-dihydronaphthalen-1-one
CID 86243907
(5R)-5-methyl-5-(4-methylphenyl)cyclopent-2-en-1-one
CID 102317256
[7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate
CID 11965215
(4S)-7-methyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromen-3-ide;7-methyl-3-(4-methylphenyl)-3-propyl-2H-thiochromen-4-one;praseodymium
CID 158776571
3,4-dimethyl-3,4-bis(4-methylphenyl)oxolane-2,5-dione
CID 134922179
2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one
CID 70866256
2,2,6-trimethyl-1-benzofuran-3-one
CID 14470623
6-methyl-2,3-dihydro-1,4-benzodithiine
CID 11789864
(3aR,9bS)-3a,7,9b-trimethyl-1,2,3,4-tetrahydrocyclopenta[c]thiochromene
CID 102370773
2,4-dimethyl-4-(4-methylphenyl)cyclohexane-1,3-dione
CID 23631201

Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one?
The IUPAC name of (3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one (CID 59079081) is (3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one.
What is the SMILES notation for (3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one?
The canonical SMILES for (3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one is Cc1ccc([C@]2(C)CSc3cc(C)ccc3C2=O)cc1.
What is the InChIKey of (3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one?
The InChIKey is QLIKUQPXEMFGJY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18OS/c1-12-4-7-14(8-5-12)18(3)11-20-16-10-13(2)6-9-15(16)17(18)19/h4-10H,11H2,1-3H3/t18-/m0/s1.
What are the key properties of (3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one?
(3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one has a molecular weight of 282.41 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one is sourced from PubChem (CID 59079081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).