1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene

C20H28S — CID 166073422

IUPAC1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene
SMILESC=C(C)CS/C(C)=C(/C(=C)C)C(CC)c1ccc(C)cc1
InChIInChI=1S/C20H28S/c1-8-19(18-11-9-16(6)10-12-18)20(15(4)5)17(7)21-13-14(2)3/h9-12,19H,2,4,8,13H2,1,3,5-7H3/b20-17-
InChIKeyAXIYMZQICHRQJD-JZJYNLBNSA-N
MW300.51 g/mol
LogP6.65
Rot. Bonds7

About 1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene

1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene (PubChem CID 166073422) has the molecular formula C20H28S and a molecular weight of 300.51 g/mol. Its IUPAC name is 1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene
PubChem CID166073422
Molecular FormulaC20H28S
Molecular Weight300.51 g/mol
Exact Mass300.19
IUPAC Name1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene
SMILESC=C(C)CS/C(C)=C(/C(=C)C)C(CC)c1ccc(C)cc1
InChIInChI=1S/C20H28S/c1-8-19(18-11-9-16(6)10-12-18)20(15(4)5)17(7)21-13-14(2)3/h9-12,19H,2,4,8,13H2,1,3,5-7H3/b20-17-
InChIKeyAXIYMZQICHRQJD-JZJYNLBNSA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.51
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene
CID 122401758
N-methyl-2-(4-methylphenyl)butanamide
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N-acetyl-2-(4-methylphenyl)butanamide
CID 176949258
(2R)-2-(4-aminophenyl)-1-(4-methylphenyl)butan-1-one
CID 95561132
(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
CID 130989094
(Z,5E)-5-ethylidene-6-(4-methylphenyl)oct-3-en-2-amine
CID 143608288
N,2-bis(4-methylphenyl)butanamide
CID 2750915
2-methyl-6-(4-methylphenyl)hept-1-en-4-one
CID 10822616
(1R)-1-(4-methylphenyl)propan-1-ol;propane
CID 144859103
(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
CID 122606253
[dimethylamino-(4-methylphenyl)methyl] 2-methylprop-2-enoate
CID 141366853
N-[1-(4-methylphenyl)propyl]pyrrol-1-amine
CID 79090108

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene?
The IUPAC name of 1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene (CID 166073422) is 1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene.
What is the SMILES notation for 1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene?
The canonical SMILES for 1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene is C=C(C)CS/C(C)=C(/C(=C)C)C(CC)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene?
The InChIKey is AXIYMZQICHRQJD-JZJYNLBNSA-N. The full InChI is InChI=1S/C20H28S/c1-8-19(18-11-9-16(6)10-12-18)20(15(4)5)17(7)21-13-14(2)3/h9-12,19H,2,4,8,13H2,1,3,5-7H3/b20-17-.
What are the key properties of 1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene?
1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene has a molecular weight of 300.51 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene is sourced from PubChem (CID 166073422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).