(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

C40H43OPrS2- — CID 158776571

IUPAC(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
SMILESC=CC[C@@H]1c2ccc(C)cc2SC[C-]1c1ccc(C)cc1.CCCC1(c2ccc(C)cc2)CSc2cc(C)ccc2C1=O.[Pr]
InChIInChI=1S/C20H22OS.C20H21S.Pr/c1-4-11-20(16-8-5-14(2)6-9-16)13-22-18-12-15(3)7-10-17(18)19(20)21;1-4-5-17-18-11-8-15(3)12-20(18)21-13-19(17)16-9-6-14(2)7-10-16;/h5-10,12H,4,11,13H2,1-3H3;4,6-12,17H,1,5,13H2,2-3H3;/q;-1;/t;17-;/m.1./s1
InChIKeyGNDCMIOVDUAYQJ-VVARQKSHSA-N
MW744.83 g/mol
LogP11.02
Rot. Bonds6

About (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

(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 (PubChem CID 158776571) has the molecular formula C40H43OPrS2- and a molecular weight of 744.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158776571
Molecular FormulaC40H43OPrS2-
Molecular Weight744.83 g/mol
Exact Mass744.18
IUPAC Name(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
SMILESC=CC[C@@H]1c2ccc(C)cc2SC[C-]1c1ccc(C)cc1.CCCC1(c2ccc(C)cc2)CSc2cc(C)ccc2C1=O.[Pr]
InChIInChI=1S/C20H22OS.C20H21S.Pr/c1-4-11-20(16-8-5-14(2)6-9-16)13-22-18-12-15(3)7-10-17(18)19(20)21;1-4-5-17-18-11-8-15(3)12-20(18)21-13-19(17)16-9-6-14(2)7-10-16;/h5-10,12H,4,11,13H2,1-3H3;4,6-12,17H,1,5,13H2,2-3H3;/q;-1;/t;17-;/m.1./s1
InChIKeyGNDCMIOVDUAYQJ-VVARQKSHSA-N
XLogP11.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.83
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-dihydrothiochromene
CID 20579561
(3S)-3,7-dimethyl-3-(4-methylphenyl)-2H-thiochromen-4-one
CID 59079081
9-ethenyl-2,7-dimethyl-9H-fluorene
CID 22619298
1-ethyl-4-fluorobenzene;3-(4-fluorophenyl)-3,7-dimethyl-2H-thiochromen-4-one
CID 159164731
4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde
CID 59109882
3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydro-1H-naphthalene
CID 23537876
3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid
CID 59148549
[7-methyl-4-oxo-3-(phenylcarbamoyloxymethyl)-2H-thiochromen-3-yl]methyl N-phenylcarbamate
CID 11965215
3-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde
CID 59109808
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
1-methyl-4-(1-prop-2-enylcyclopropyl)benzene
CID 142535981
3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene
CID 142535991

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@@H]1c2ccc(C)cc2SC[C-]1c1ccc(C)cc1.CCCC1(c2ccc(C)cc2)CSc2cc(C)ccc2C1=O.[Pr].
What is the InChIKey of (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?
The InChIKey is GNDCMIOVDUAYQJ-VVARQKSHSA-N. The full InChI is InChI=1S/C20H22OS.C20H21S.Pr/c1-4-11-20(16-8-5-14(2)6-9-16)13-22-18-12-15(3)7-10-17(18)19(20)21;1-4-5-17-18-11-8-15(3)12-20(18)21-13-19(17)16-9-6-14(2)7-10-16;/h5-10,12H,4,11,13H2,1-3H3;4,6-12,17H,1,5,13H2,2-3H3;/q;-1;/t;17-;/m.1./s1.
What are the key properties of (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?
(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 has a molecular weight of 744.83 g/mol, XLogP of 11.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158776571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).