6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene

C20H38S — CID 123907606

IUPAC6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene
SMILESCC=CC(C)CC(SC(C)(C)CC(=CCC)CC)C(C)C
InChIInChI=1S/C20H38S/c1-9-12-17(6)14-19(16(4)5)21-20(7,8)15-18(11-3)13-10-2/h9,12-13,16-17,19H,10-11,14-15H2,1-8H3
InChIKeyNHNFRIXGOHBEBP-UHFFFAOYSA-N
MW310.59 g/mol
LogP7.26
Rot. Bonds10

About 6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene

6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene (PubChem CID 123907606) has the molecular formula C20H38S and a molecular weight of 310.59 g/mol. Its IUPAC name is 6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene.

Molecular Properties

Compound Name6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene
PubChem CID123907606
Molecular FormulaC20H38S
Molecular Weight310.59 g/mol
Exact Mass310.27
IUPAC Name6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene
SMILESCC=CC(C)CC(SC(C)(C)CC(=CCC)CC)C(C)C
InChIInChI=1S/C20H38S/c1-9-12-17(6)14-19(16(4)5)21-20(7,8)15-18(11-3)13-10-2/h9,12-13,16-17,19H,10-11,14-15H2,1-8H3
InChIKeyNHNFRIXGOHBEBP-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
3-(Methylsulfanylmethyl)cyclohexene
CID 12936957
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
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
Neryl sulfide
CID 129813694
5-Isopropenyl-2-methyl-3-octylthiocyclohex-1-ene
CID 129819327
2-Methyl-5-isopropenyl-1,3-bis-(allylthio)cyclohex-1-ene
CID 129820351
(E)-5-(2-hexylsulfanylethyl)dec-5-ene
CID 134843827

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene?
The IUPAC name of 6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene (CID 123907606) is 6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene.
What is the SMILES notation for 6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene?
The canonical SMILES for 6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene is CC=CC(C)CC(SC(C)(C)CC(=CCC)CC)C(C)C.
What is the InChIKey of 6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene?
The InChIKey is NHNFRIXGOHBEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38S/c1-9-12-17(6)14-19(16(4)5)21-20(7,8)15-18(11-3)13-10-2/h9,12-13,16-17,19H,10-11,14-15H2,1-8H3.
What are the key properties of 6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene?
6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene has a molecular weight of 310.59 g/mol, XLogP of 7.26, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethyloct-6-en-3-ylsulfanyl)-4-ethyl-6-methylhept-3-ene is sourced from PubChem (CID 123907606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).