(2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene

C14H26S — CID 24972398

IUPAC(2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene
SMILESCC(C)=CCC/C(C)=C/CSC(C)(C)C
InChIInChI=1S/C14H26S/c1-12(2)8-7-9-13(3)10-11-15-14(4,5)6/h8,10H,7,9,11H2,1-6H3/b13-10+
InChIKeyZLJBWXDPVBDFPU-JLHYYAGUSA-N
MW226.43 g/mol
LogP5.21
Rot. Bonds5

About (2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene

(2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene (PubChem CID 24972398) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is (2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene.

Molecular Properties

Compound Name(2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene
PubChem CID24972398
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name(2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene
SMILESCC(C)=CCC/C(C)=C/CSC(C)(C)C
InChIInChI=1S/C14H26S/c1-12(2)8-7-9-13(3)10-11-15-14(4,5)6/h8,10H,7,9,11H2,1-6H3/b13-10+
InChIKeyZLJBWXDPVBDFPU-JLHYYAGUSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.21
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

Thiogeraniol
CID 6365572
3,7-Dimethylocta-2,6-diene-1-thiol
CID 61983
2,6-Octadiene, 3,7-dimethyl-1-(methylthio)-, (2E)-
CID 6442043
(Z)-3,7-Dimethylocta-2,6-diene-1-thiol
CID 6435868
3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin
CID 534986
2,6-Octadiene, 3,7-dimethyl-1-(methylthio)-, (2Z)-
CID 6442039
4,7-Dihydro-5-(4-methyl-3-penten-1-yl)-1,2,3-trithiepin
CID 131752315
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol
CID 446838
Dhwyccuuwkegof-uhfffaoysa-
CID 10920955
(2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
CID 71498387
(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

Frequently Asked Questions

What is the IUPAC name of (2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene?
The IUPAC name of (2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene (CID 24972398) is (2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene.
What is the SMILES notation for (2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene?
The canonical SMILES for (2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene is CC(C)=CCC/C(C)=C/CSC(C)(C)C.
What is the InChIKey of (2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene?
The InChIKey is ZLJBWXDPVBDFPU-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H26S/c1-12(2)8-7-9-13(3)10-11-15-14(4,5)6/h8,10H,7,9,11H2,1-6H3/b13-10+.
What are the key properties of (2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene?
(2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene has a molecular weight of 226.43 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-tert-butylsulfanyl-3,7-dimethylocta-2,6-diene is sourced from PubChem (CID 24972398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).