[(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene

C24H38S — CID 131977515

IUPAC[(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene
SMILESCCC(C)(C)/C(C)=C/CCC(C)(CC)/C(C)=C/CSc1ccccc1
InChIInChI=1S/C24H38S/c1-8-23(5,6)20(3)14-13-18-24(7,9-2)21(4)17-19-25-22-15-11-10-12-16-22/h10-12,14-17H,8-9,13,18-19H2,1-7H3/b20-14+,21-17+
InChIKeyNJZCFVXPGPZRMR-PQBPFAQHSA-N
MW358.64 g/mol
LogP8.30
Rot. Bonds10

About [(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene

[(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene (PubChem CID 131977515) has the molecular formula C24H38S and a molecular weight of 358.64 g/mol. Its IUPAC name is [(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene.

Molecular Properties

Compound Name[(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene
PubChem CID131977515
Molecular FormulaC24H38S
Molecular Weight358.64 g/mol
Exact Mass358.27
IUPAC Name[(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene
SMILESCCC(C)(C)/C(C)=C/CCC(C)(CC)/C(C)=C/CSc1ccccc1
InChIInChI=1S/C24H38S/c1-8-23(5,6)20(3)14-13-18-24(7,9-2)21(4)17-19-25-22-15-11-10-12-16-22/h10-12,14-17H,8-9,13,18-19H2,1-7H3/b20-14+,21-17+
InChIKeyNJZCFVXPGPZRMR-PQBPFAQHSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.64
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(E,7E)-4-ethyl-7-[2-ethyl-2-(4-methylpent-3-enyl)cyclopropylidene]-3,4-dimethylhept-2-enyl]sulfanylbenzene
CID 155238493
1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene
CID 123925611
(E)-2-methyl-4-phenylsulfanylbut-2-enal
CID 11264002
[(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene
CID 101174160
(2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile
CID 15201225
N-(2-methyl-4-phenylsulfanylbutan-2-yl)acetamide
CID 10633640
2,2-dimethyl-4-phenylsulfanylbutanamide
CID 142130509
3-(phenylsulfanylmethyl)pentan-3-ol
CID 115919348
2-methyl-4-phenylsulfanylbutan-2-amine
CID 10584022
5-phenylsulfanylpent-3-en-2-one
CID 57042164
3-methyl-1-phenylsulfanylhexan-3-amine
CID 79223944
octadec-2-enylsulfanylbenzene
CID 54280562

Frequently Asked Questions

What is the IUPAC name of [(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene?
The IUPAC name of [(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene (CID 131977515) is [(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene.
What is the SMILES notation for [(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene?
The canonical SMILES for [(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene is CCC(C)(C)/C(C)=C/CCC(C)(CC)/C(C)=C/CSc1ccccc1.
What is the InChIKey of [(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene?
The InChIKey is NJZCFVXPGPZRMR-PQBPFAQHSA-N. The full InChI is InChI=1S/C24H38S/c1-8-23(5,6)20(3)14-13-18-24(7,9-2)21(4)17-19-25-22-15-11-10-12-16-22/h10-12,14-17H,8-9,13,18-19H2,1-7H3/b20-14+,21-17+.
What are the key properties of [(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene?
[(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene has a molecular weight of 358.64 g/mol, XLogP of 8.30, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene is sourced from PubChem (CID 131977515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).