8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene

C14H28S2 — CID 162715137

IUPAC8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene
SMILESCC(C)=CCCC(C)CCSSC(C)(C)C
InChIInChI=1S/C14H28S2/c1-12(2)8-7-9-13(3)10-11-15-16-14(4,5)6/h8,13H,7,9-11H2,1-6H3
InChIKeyZFFZHWYHBFLIBK-UHFFFAOYSA-N
MW260.51 g/mol
LogP5.94
Rot. Bonds7

About 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene

8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene (PubChem CID 162715137) has the molecular formula C14H28S2 and a molecular weight of 260.51 g/mol. Its IUPAC name is 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene.

Molecular Properties

Compound Name8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene
PubChem CID162715137
Molecular FormulaC14H28S2
Molecular Weight260.51 g/mol
Exact Mass260.16
IUPAC Name8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene
SMILESCC(C)=CCCC(C)CCSSC(C)(C)C
InChIInChI=1S/C14H28S2/c1-12(2)8-7-9-13(3)10-11-15-16-14(4,5)6/h8,13H,7,9-11H2,1-6H3
InChIKeyZFFZHWYHBFLIBK-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.51
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Octene-1-thiol, 3,7-dimethyl-
CID 13537624
(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-ene-1,2-dithiol
CID 129665814
Menthenethiol
CID 54383830
1-p-Menthene-9-thiol
CID 59610016
(6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol
CID 171109145
2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol
CID 171109148
(E)-3,7,11-trimethyldodec-6-ene-1-thiol
CID 171109149
4,8-Dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene
CID 72790007
(s)-(4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanethiol
CID 177896084
2-Methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-thiol
CID 15410528
(4-Methylcyclohex-3-en-1-yl)methanethiol
CID 12299210
2,6-Dimethyl-7,7-bis(methylsulfanyl)hept-2-ene
CID 13685570

Frequently Asked Questions

What is the IUPAC name of 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene?
The IUPAC name of 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene (CID 162715137) is 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene.
What is the SMILES notation for 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene?
The canonical SMILES for 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene is CC(C)=CCCC(C)CCSSC(C)(C)C.
What is the InChIKey of 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene?
The InChIKey is ZFFZHWYHBFLIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28S2/c1-12(2)8-7-9-13(3)10-11-15-16-14(4,5)6/h8,13H,7,9-11H2,1-6H3.
What are the key properties of 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene?
8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene has a molecular weight of 260.51 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene is sourced from PubChem (CID 162715137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).