3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene

C21H24S — CID 20579561

IUPAC3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene
SMILESC=CCC1c2ccc(C)cc2SCC1(C)c1ccc(C)cc1
InChIInChI=1S/C21H24S/c1-5-6-19-18-12-9-16(3)13-20(18)22-14-21(19,4)17-10-7-15(2)8-11-17/h5,7-13,19H,1,6,14H2,2-4H3
InChIKeyYIKUZYSNOIIGOM-UHFFFAOYSA-N
MW308.49 g/mol
LogP6.03
Rot. Bonds3

About 3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene

3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene (PubChem CID 20579561) has the molecular formula C21H24S and a molecular weight of 308.49 g/mol. Its IUPAC name is 3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene.

Molecular Properties

Compound Name3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene
PubChem CID20579561
Molecular FormulaC21H24S
Molecular Weight308.49 g/mol
Exact Mass308.16
IUPAC Name3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene
SMILESC=CCC1c2ccc(C)cc2SCC1(C)c1ccc(C)cc1
InChIInChI=1S/C21H24S/c1-5-6-19-18-12-9-16(3)13-20(18)22-14-21(19,4)17-10-7-15(2)8-11-17/h5,7-13,19H,1,6,14H2,2-4H3
InChIKeyYIKUZYSNOIIGOM-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydro-1H-naphthalene
CID 23537876
3,7-dimethyl-3-(4-methylphenyl)-4-[(E)-oct-6-enyl]-2,4-dihydrothiochromene;3,7-dimethyl-3-(4-methylphenyl)-4-octyl-2,4-dihydrothiochromene
CID 159631464
(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
(3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene
CID 12043784
N-cyclopropyl-6-methyl-2,3-dihydro-1-benzothiophen-3-amine
CID 112715902
2,6-dimethyl-2-(4-methylphenyl)-3,4-dihydro-1H-naphthalen-1-ol
CID 23537896
methane;4-(3-methyl-4-prop-2-enyl-2,4-dihydrochromen-3-yl)phenol
CID 142068368
[(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrothiochromen-4-yl]methyl methanesulfonate
CID 59109952
(3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one
CID 59079081
9-ethenyl-2,7-dimethyl-9H-fluorene
CID 22619298
1-methyl-4-(1-prop-2-enylcyclopropyl)benzene
CID 142535981
4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde
CID 59109882

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene?
The IUPAC name of 3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene (CID 20579561) is 3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene.
What is the SMILES notation for 3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene?
The canonical SMILES for 3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene is C=CCC1c2ccc(C)cc2SCC1(C)c1ccc(C)cc1.
What is the InChIKey of 3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene?
The InChIKey is YIKUZYSNOIIGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24S/c1-5-6-19-18-12-9-16(3)13-20(18)22-14-21(19,4)17-10-7-15(2)8-11-17/h5,7-13,19H,1,6,14H2,2-4H3.
What are the key properties of 3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene?
3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene has a molecular weight of 308.49 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene is sourced from PubChem (CID 20579561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).