8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene

C20H38S — CID 14610171

IUPAC8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene
SMILESCC(C)=CCCC(C)CCSCCC(C)CCC=C(C)C
InChIInChI=1S/C20H38S/c1-17(2)9-7-11-19(5)13-15-21-16-14-20(6)12-8-10-18(3)4/h9-10,19-20H,7-8,11-16H2,1-6H3
InChIKeyIIRIUHPEQJYGQV-UHFFFAOYSA-N
MW310.59 g/mol
LogP7.26
Rot. Bonds12

About 8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene

8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene (PubChem CID 14610171) has the molecular formula C20H38S and a molecular weight of 310.59 g/mol. Its IUPAC name is 8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene.

Molecular Properties

Compound Name8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene
PubChem CID14610171
Molecular FormulaC20H38S
Molecular Weight310.59 g/mol
Exact Mass310.27
IUPAC Name8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene
SMILESCC(C)=CCCC(C)CCSCCC(C)CCC=C(C)C
InChIInChI=1S/C20H38S/c1-17(2)9-7-11-19(5)13-15-21-16-14-20(6)12-8-10-18(3)4/h9-10,19-20H,7-8,11-16H2,1-6H3
InChIKeyIIRIUHPEQJYGQV-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.59
LogP ≤ 57.26
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

(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene
CID 71727208
2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiirane
CID 5467353
(2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene
CID 71498424
(2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene
CID 71498425
Farnesyl thioether
CID 53929832
(2E,2'E)-1,1'-Thiobis(3,7-dimethyl-2,6-octadiene)
CID 87575042
4-(1-Fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene
CID 166651444
(3,5-Dimethylcyclohexen-1-yl)-(3,5-dimethylcyclohex-2-en-1-yl)-(4-fluorocyclohexyl)-methyl-lambda4-sulfane
CID 167148406
2-(4-propan-2-ylsulfanylbutyl)-6-[(2E,5Z)-8,8,8-trifluoro-7-methylocta-2,5-dien-3-yl]cyclohepta-1,4-diene
CID 173773548
(E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene
CID 135231893
2-(2,6-Dimethylhept-5-enyl)thiirane
CID 12363492
Tributyl-[4-(2-methyl-1,3-dithiolan-2-yl)cyclohexen-1-yl]stannane
CID 13615621

Frequently Asked Questions

What is the IUPAC name of 8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene?
The IUPAC name of 8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene (CID 14610171) is 8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene.
What is the SMILES notation for 8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene?
The canonical SMILES for 8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene is CC(C)=CCCC(C)CCSCCC(C)CCC=C(C)C.
What is the InChIKey of 8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene?
The InChIKey is IIRIUHPEQJYGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38S/c1-17(2)9-7-11-19(5)13-15-21-16-14-20(6)12-8-10-18(3)4/h9-10,19-20H,7-8,11-16H2,1-6H3.
What are the key properties of 8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene?
8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene has a molecular weight of 310.59 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,7-dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene is sourced from PubChem (CID 14610171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).