[(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane

C14H24S — CID 13350788

IUPAC[(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane
SMILESCC(C)(C)S/C=C/C=C/C1CCCCC1
InChIInChI=1S/C14H24S/c1-14(2,3)15-12-8-7-11-13-9-5-4-6-10-13/h7-8,11-13H,4-6,9-10H2,1-3H3/b11-7+,12-8+
InChIKeyGYOOISWYAHKUDU-MKICQXMISA-N
MW224.41 g/mol
LogP5.17
Rot. Bonds3

About [(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane

[(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane (PubChem CID 13350788) has the molecular formula C14H24S and a molecular weight of 224.41 g/mol. Its IUPAC name is [(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane.

Molecular Properties

Compound Name[(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane
PubChem CID13350788
Molecular FormulaC14H24S
Molecular Weight224.41 g/mol
Exact Mass224.16
IUPAC Name[(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane
SMILESCC(C)(C)S/C=C/C=C/C1CCCCC1
InChIInChI=1S/C14H24S/c1-14(2,3)15-12-8-7-11-13-9-5-4-6-10-13/h7-8,11-13H,4-6,9-10H2,1-3H3/b11-7+,12-8+
InChIKeyGYOOISWYAHKUDU-MKICQXMISA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.41
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane?
The IUPAC name of [(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane (CID 13350788) is [(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane.
What is the SMILES notation for [(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane?
The canonical SMILES for [(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane is CC(C)(C)S/C=C/C=C/C1CCCCC1.
What is the InChIKey of [(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane?
The InChIKey is GYOOISWYAHKUDU-MKICQXMISA-N. The full InChI is InChI=1S/C14H24S/c1-14(2,3)15-12-8-7-11-13-9-5-4-6-10-13/h7-8,11-13H,4-6,9-10H2,1-3H3/b11-7+,12-8+.
What are the key properties of [(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane?
[(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane has a molecular weight of 224.41 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane is sourced from PubChem (CID 13350788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).