(E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene

C13H26S2 — CID 138606372

IUPAC(E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene
SMILESCCCC(C)(C)C/C=C/SSC(C)(C)C
InChIInChI=1S/C13H26S2/c1-7-9-13(5,6)10-8-11-14-15-12(2,3)4/h8,11H,7,9-10H2,1-6H3/b11-8+
InChIKeyWAGYLRJGWZUGGH-DHZHZOJOSA-N
MW246.48 g/mol
LogP5.90
Rot. Bonds6

About (E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene

(E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene (PubChem CID 138606372) has the molecular formula C13H26S2 and a molecular weight of 246.48 g/mol. Its IUPAC name is (E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene.

Molecular Properties

Compound Name(E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene
PubChem CID138606372
Molecular FormulaC13H26S2
Molecular Weight246.48 g/mol
Exact Mass246.15
IUPAC Name(E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene
SMILESCCCC(C)(C)C/C=C/SSC(C)(C)C
InChIInChI=1S/C13H26S2/c1-7-9-13(5,6)10-8-11-14-15-12(2,3)4/h8,11H,7,9-10H2,1-6H3/b11-8+
InChIKeyWAGYLRJGWZUGGH-DHZHZOJOSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.48
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethyl-1-heptene-4-thiol
CID 15525558
3-(2,2-dimethylpropyl)-3H-dithiole
CID 18474675
3,4-Bis(ethenyl)hexane-2,5-dithiol
CID 20581910
3-(1-ethylcyclohexyl)-3H-dithiole
CID 21972074
(Z)-5,5-dimethyl-4-methylidene-1-methylsulfanylhex-1-ene
CID 58219046
3-(1-methylcyclohexyl)-3H-dithiole
CID 87392350
(Z)-5,5-dimethyl-4-methylidenehex-1-ene-1-thiol
CID 88945697
(Z)-3-ethyl-3-methyl-1-(3-methylhexan-3-ylsulfanyl)pent-1-ene
CID 89100890
(Z)-3,3-dimethyl-1-(3-methylhexan-3-ylsulfanyl)hex-1-ene
CID 89244423
(5Z,8Z)-4-ethyl-2,2,4-trimethyldeca-5,8-diene-1-thiol
CID 89261408
(Z)-4,6-dimethyl-1-methylsulfanylhept-1-ene
CID 89270962
4-[(Butyldisulfanyl)methyl]-4-ethylhex-1-ene
CID 90205955

Frequently Asked Questions

What is the IUPAC name of (E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene?
The IUPAC name of (E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene (CID 138606372) is (E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene.
What is the SMILES notation for (E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene?
The canonical SMILES for (E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene is CCCC(C)(C)C/C=C/SSC(C)(C)C.
What is the InChIKey of (E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene?
The InChIKey is WAGYLRJGWZUGGH-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H26S2/c1-7-9-13(5,6)10-8-11-14-15-12(2,3)4/h8,11H,7,9-10H2,1-6H3/b11-8+.
What are the key properties of (E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene?
(E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene has a molecular weight of 246.48 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(tert-butyldisulfanyl)-4,4-dimethylhept-1-ene is sourced from PubChem (CID 138606372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).