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

C52H70S2 — CID 159631464

IUPAC3,7-dimethyl-3-(4-methylphenyl)-4-[(E)-oct-6-enyl]-2,4-dihydrothiochromene;3,7-dimethyl-3-(4-methylphenyl)-4-octyl-2,4-dihydrothiochromene
SMILESC/C=C/CCCCCC1c2ccc(C)cc2SCC1(C)c1ccc(C)cc1.CCCCCCCCC1c2ccc(C)cc2SCC1(C)c1ccc(C)cc1
InChIInChI=1S/C26H36S.C26H34S/c2*1-5-6-7-8-9-10-11-24-23-17-14-21(3)18-25(23)27-19-26(24,4)22-15-12-20(2)13-16-22/h12-18,24H,5-11,19H2,1-4H3;5-6,12-18,24H,7-11,19H2,1-4H3/b;6-5+
InChIKeyMPEIYJDSDCIETC-MXDQRGINSA-N
MW759.27 g/mol
LogP16.18
Rot. Bonds15

About 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

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 (PubChem CID 159631464) has the molecular formula C52H70S2 and a molecular weight of 759.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,7-dimethyl-3-(4-methylphenyl)-4-[(E)-oct-6-enyl]-2,4-dihydrothiochromene;3,7-dimethyl-3-(4-methylphenyl)-4-octyl-2,4-dihydrothiochromene
PubChem CID159631464
Molecular FormulaC52H70S2
Molecular Weight759.27 g/mol
Exact Mass758.49
IUPAC Name3,7-dimethyl-3-(4-methylphenyl)-4-[(E)-oct-6-enyl]-2,4-dihydrothiochromene;3,7-dimethyl-3-(4-methylphenyl)-4-octyl-2,4-dihydrothiochromene
SMILESC/C=C/CCCCCC1c2ccc(C)cc2SCC1(C)c1ccc(C)cc1.CCCCCCCCC1c2ccc(C)cc2SCC1(C)c1ccc(C)cc1
InChIInChI=1S/C26H36S.C26H34S/c2*1-5-6-7-8-9-10-11-24-23-17-14-21(3)18-25(23)27-19-26(24,4)22-15-12-20(2)13-16-22/h12-18,24H,5-11,19H2,1-4H3;5-6,12-18,24H,7-11,19H2,1-4H3/b;6-5+
InChIKeyMPEIYJDSDCIETC-MXDQRGINSA-N
XLogP16.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.27
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene
CID 20579561
(Z)-icos-2-ene
CID 5352524
octadeca-2,10-diene
CID 54270716
(2E,8Z)-pentadeca-2,8-diene
CID 173032001
(Z)-oct-2-ene
CID 5356796
(2R)-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 21356103
sodium;hydride;octadec-2-ene
CID 175594563
pentadeca-2,6-diene
CID 165019979
oct-2-ene;hydrochloride
CID 86744102
3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydro-1H-naphthalene
CID 23537876
dec-2-ene;oxolane-2,5-dione
CID 175141022
1,3-dimethylpyrrole;oct-2-ene
CID 174987819

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/CCCCCC1c2ccc(C)cc2SCC1(C)c1ccc(C)cc1.CCCCCCCCC1c2ccc(C)cc2SCC1(C)c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is MPEIYJDSDCIETC-MXDQRGINSA-N. The full InChI is InChI=1S/C26H36S.C26H34S/c2*1-5-6-7-8-9-10-11-24-23-17-14-21(3)18-25(23)27-19-26(24,4)22-15-12-20(2)13-16-22/h12-18,24H,5-11,19H2,1-4H3;5-6,12-18,24H,7-11,19H2,1-4H3/b;6-5+.
What are the key properties of 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?
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 has a molecular weight of 759.27 g/mol, XLogP of 16.18, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159631464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).