1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene

C21H30S — CID 166669737

IUPAC1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene
SMILESC=C(/C=C\C(=C/C)c1ccc(C)c(C)c1)CCCSCCC
InChIInChI=1S/C21H30S/c1-6-14-22-15-8-9-17(3)10-12-20(7-2)21-13-11-18(4)19(5)16-21/h7,10-13,16H,3,6,8-9,14-15H2,1-2,4-5H3/b12-10-,20-7+
InChIKeyZWFKWJNCOXOCDG-SCSPGYGHSA-N
MW314.54 g/mol
LogP6.74
Rot. Bonds9

About 1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene

1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene (PubChem CID 166669737) has the molecular formula C21H30S and a molecular weight of 314.54 g/mol. Its IUPAC name is 1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene.

Molecular Properties

Compound Name1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene
PubChem CID166669737
Molecular FormulaC21H30S
Molecular Weight314.54 g/mol
Exact Mass314.21
IUPAC Name1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene
SMILESC=C(/C=C\C(=C/C)c1ccc(C)c(C)c1)CCCSCCC
InChIInChI=1S/C21H30S/c1-6-14-22-15-8-9-17(3)10-12-20(7-2)21-13-11-18(4)19(5)16-21/h7,10-13,16H,3,6,8-9,14-15H2,1-2,4-5H3/b12-10-,20-7+
InChIKeyZWFKWJNCOXOCDG-SCSPGYGHSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Prop-1-enyl-p-cymene
CID 84398
phi,psi-Carotene
CID 10098570
Benzene, tetraethyl-
CID 36568
4,5-Dimethyl-1,2-benzenedimethanethiol
CID 82471
1,2,4-Triethylbenzene
CID 13415
1,2,4,5-Tetraisopropylbenzene
CID 69456
21411-42-7
CID 301953
3,4-Dimethylcumene
CID 138127
Benzene, tetrapropylene-
CID 91365
Tbmb-PK15 (10)
CID 124222758
Pentaethylbenzene
CID 11794
Benzene, 1,2,4-tris(1-methylethyl)-
CID 70359

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene?
The IUPAC name of 1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene (CID 166669737) is 1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene.
What is the SMILES notation for 1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene?
The canonical SMILES for 1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene is C=C(/C=C\C(=C/C)c1ccc(C)c(C)c1)CCCSCCC.
What is the InChIKey of 1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene?
The InChIKey is ZWFKWJNCOXOCDG-SCSPGYGHSA-N. The full InChI is InChI=1S/C21H30S/c1-6-14-22-15-8-9-17(3)10-12-20(7-2)21-13-11-18(4)19(5)16-21/h7,10-13,16H,3,6,8-9,14-15H2,1-2,4-5H3/b12-10-,20-7+.
What are the key properties of 1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene?
1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene has a molecular weight of 314.54 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[(2E,4Z)-6-methylidene-9-propylsulfanylnona-2,4-dien-3-yl]benzene is sourced from PubChem (CID 166669737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).