[(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene

C17H24S — CID 101174160

IUPAC[(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene
SMILESCC(C)=CCCC/C(C)=C/CSc1ccccc1
InChIInChI=1S/C17H24S/c1-15(2)9-7-8-10-16(3)13-14-18-17-11-5-4-6-12-17/h4-6,9,11-13H,7-8,10,14H2,1-3H3/b16-13+
InChIKeyWJPRCAGQQKAWIJ-DTQAZKPQSA-N
MW260.45 g/mol
LogP5.86
Rot. Bonds7

About [(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene

[(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene (PubChem CID 101174160) has the molecular formula C17H24S and a molecular weight of 260.45 g/mol. Its IUPAC name is [(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene.

Molecular Properties

Compound Name[(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene
PubChem CID101174160
Molecular FormulaC17H24S
Molecular Weight260.45 g/mol
Exact Mass260.16
IUPAC Name[(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene
SMILESCC(C)=CCCC/C(C)=C/CSc1ccccc1
InChIInChI=1S/C17H24S/c1-15(2)9-7-8-10-16(3)13-14-18-17-11-5-4-6-12-17/h4-6,9,11-13H,7-8,10,14H2,1-3H3/b16-13+
InChIKeyWJPRCAGQQKAWIJ-DTQAZKPQSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.45
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene
CID 59671970
[[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene
CID 87471921
S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate
CID 10540304
[5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene
CID 69118499
(E)-2-methyl-4-phenylsulfanylbut-2-enal
CID 11264002
S-phenyl 3,7-dimethylocta-2,6-dienethioate
CID 71317744
(2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile
CID 15201225
[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate
CID 11758966
(3Z)-4,8-dimethyl-1-phenylnona-3,7-dien-1-ol
CID 14027932
N-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide
CID 74403172
2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid
CID 70117225
[(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene
CID 102056810

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene?
The IUPAC name of [(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene (CID 101174160) is [(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene.
What is the SMILES notation for [(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene?
The canonical SMILES for [(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene is CC(C)=CCCC/C(C)=C/CSc1ccccc1.
What is the InChIKey of [(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene?
The InChIKey is WJPRCAGQQKAWIJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H24S/c1-15(2)9-7-8-10-16(3)13-14-18-17-11-5-4-6-12-17/h4-6,9,11-13H,7-8,10,14H2,1-3H3/b16-13+.
What are the key properties of [(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene?
[(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene has a molecular weight of 260.45 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene is sourced from PubChem (CID 101174160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).