8-isothiocyanato-2,6-dimethyloct-2-ene

C11H19NS — CID 119088423

IUPAC8-isothiocyanato-2,6-dimethyloct-2-ene
SMILESCC(C)=CCCC(C)CCN=C=S
InChIInChI=1S/C11H19NS/c1-10(2)5-4-6-11(3)7-8-12-9-13/h5,11H,4,6-8H2,1-3H3
InChIKeyPSZUDLOACQXTDL-UHFFFAOYSA-N
MW197.35 g/mol
LogP3.86
Rot. Bonds6

About 8-isothiocyanato-2,6-dimethyloct-2-ene

8-isothiocyanato-2,6-dimethyloct-2-ene (PubChem CID 119088423) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 8-isothiocyanato-2,6-dimethyloct-2-ene.

Molecular Properties

Compound Name8-isothiocyanato-2,6-dimethyloct-2-ene
PubChem CID119088423
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name8-isothiocyanato-2,6-dimethyloct-2-ene
SMILESCC(C)=CCCC(C)CCN=C=S
InChIInChI=1S/C11H19NS/c1-10(2)5-4-6-11(3)7-8-12-9-13/h5,11H,4,6-8H2,1-3H3
InChIKeyPSZUDLOACQXTDL-UHFFFAOYSA-N
XLogP3.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-3-(isothiocyanatomethyl)cyclohexene
CID 18621691
3-(Isothiocyanatomethyl)cyclohexene
CID 59044978
3-Isothiocyanato-4-methylcyclohexene
CID 87741887
3-(Isothiocyanatomethyl)-1-methylcyclohexene
CID 88007377
N-(3-ethylidene-5-methylhexyl)methanimine
CID 90954113
N-(3,8-dimethylnon-7-enyl)methanimine
CID 123415175
4-(Isothiocyanatomethyl)-3-methylcyclohexene
CID 132195663
3-(2-Isothiocyanatoethyl)cyclohexene
CID 150378742
N-[2-(3-butylcyclopropen-1-yl)ethyl]methanimine
CID 163978246
N-[(E,2E)-2-ethylidene-4,6-dimethyloct-6-enyl]methanimine
CID 169850893
N-[(E,2R,4R)-4,5-dimethylhept-5-en-2-yl]methanimine
CID 173673822
N-[(2E,4R)-2-ethylidene-4,5-dimethylhexyl]methanimine
CID 173821047

Frequently Asked Questions

What is the IUPAC name of 8-isothiocyanato-2,6-dimethyloct-2-ene?
The IUPAC name of 8-isothiocyanato-2,6-dimethyloct-2-ene (CID 119088423) is 8-isothiocyanato-2,6-dimethyloct-2-ene.
What is the SMILES notation for 8-isothiocyanato-2,6-dimethyloct-2-ene?
The canonical SMILES for 8-isothiocyanato-2,6-dimethyloct-2-ene is CC(C)=CCCC(C)CCN=C=S.
What is the InChIKey of 8-isothiocyanato-2,6-dimethyloct-2-ene?
The InChIKey is PSZUDLOACQXTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-10(2)5-4-6-11(3)7-8-12-9-13/h5,11H,4,6-8H2,1-3H3.
What are the key properties of 8-isothiocyanato-2,6-dimethyloct-2-ene?
8-isothiocyanato-2,6-dimethyloct-2-ene has a molecular weight of 197.35 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isothiocyanato-2,6-dimethyloct-2-ene is sourced from PubChem (CID 119088423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).