3,7-dimethyloct-6-enyl thiocyanate

C11H19NS — CID 119088419

IUPAC3,7-dimethyloct-6-enyl thiocyanate
SMILESCC(C)=CCCC(C)CCSC#N
InChIInChI=1S/C11H19NS/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,11H,4,6-8H2,1-3H3
InChIKeyLJHXPBHYUBMAHT-UHFFFAOYSA-N
MW197.35 g/mol
LogP3.97
Rot. Bonds6

About 3,7-dimethyloct-6-enyl thiocyanate

3,7-dimethyloct-6-enyl thiocyanate (PubChem CID 119088419) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl thiocyanate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl thiocyanate
PubChem CID119088419
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name3,7-dimethyloct-6-enyl thiocyanate
SMILESCC(C)=CCCC(C)CCSC#N
InChIInChI=1S/C11H19NS/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,11H,4,6-8H2,1-3H3
InChIKeyLJHXPBHYUBMAHT-UHFFFAOYSA-N
XLogP3.97
TPSA23.79 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 ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyloct-6-enenitrile
CID 89052536
2-hydroxy-4,8-dimethylnon-7-enenitrile
CID 59050259
(5S)-2-(dimethylamino)-5,9-dimethyldec-8-enenitrile
CID 143334777
5,9-dimethyldeca-1,8-diene
CID 12578605
CID 173125400
CID 173125400
(6S)-8-bromo-2,6-dimethyloct-2-ene
CID 10900106
(6S)-8-bromo-2,6-dimethyloct-2-ene;8-bromo-2,6-dimethyloct-2-ene
CID 131736485
2,6,10-trimethylundec-2-ene
CID 14805750
6,10-dimethylundec-9-en-1-yne
CID 175139097
6,10-dimethylundec-9-ene-2,3-dione
CID 91218155
(2R)-2,6-dimethylhept-5-en-1-amine
CID 163211564
4,5-bis[[(3S)-3,7-dimethyloct-6-enyl]sulfanyl]-1,3-dithiole-2-thione
CID 101398880

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl thiocyanate?
The IUPAC name of 3,7-dimethyloct-6-enyl thiocyanate (CID 119088419) is 3,7-dimethyloct-6-enyl thiocyanate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl thiocyanate?
The canonical SMILES for 3,7-dimethyloct-6-enyl thiocyanate is CC(C)=CCCC(C)CCSC#N.
What is the InChIKey of 3,7-dimethyloct-6-enyl thiocyanate?
The InChIKey is LJHXPBHYUBMAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,11H,4,6-8H2,1-3H3.
What are the key properties of 3,7-dimethyloct-6-enyl thiocyanate?
3,7-dimethyloct-6-enyl thiocyanate has a molecular weight of 197.35 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl thiocyanate is sourced from PubChem (CID 119088419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).