(2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene

C16H30S — CID 145427753

IUPAC(2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene
SMILESC/C(=C\C(C)/C=C(\C)C(C)(C)C)SC(C)(C)C
InChIInChI=1S/C16H30S/c1-12(10-13(2)15(4,5)6)11-14(3)17-16(7,8)9/h10-12H,1-9H3/b13-10+,14-11+
InChIKeyZYMNDIWQKPQYEG-IFQMDVHZSA-N
MW254.48 g/mol
LogP6.05
Rot. Bonds3

About (2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene

(2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene (PubChem CID 145427753) has the molecular formula C16H30S and a molecular weight of 254.48 g/mol. Its IUPAC name is (2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene.

Molecular Properties

Compound Name(2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene
PubChem CID145427753
Molecular FormulaC16H30S
Molecular Weight254.48 g/mol
Exact Mass254.21
IUPAC Name(2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene
SMILESC/C(=C\C(C)/C=C(\C)C(C)(C)C)SC(C)(C)C
InChIInChI=1S/C16H30S/c1-12(10-13(2)15(4,5)6)11-14(3)17-16(7,8)9/h10-12H,1-9H3/b13-10+,14-11+
InChIKeyZYMNDIWQKPQYEG-IFQMDVHZSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.48
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene?
The IUPAC name of (2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene (CID 145427753) is (2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene.
What is the SMILES notation for (2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene?
The canonical SMILES for (2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene is C/C(=C\C(C)/C=C(\C)C(C)(C)C)SC(C)(C)C.
What is the InChIKey of (2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene?
The InChIKey is ZYMNDIWQKPQYEG-IFQMDVHZSA-N. The full InChI is InChI=1S/C16H30S/c1-12(10-13(2)15(4,5)6)11-14(3)17-16(7,8)9/h10-12H,1-9H3/b13-10+,14-11+.
What are the key properties of (2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene?
(2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene has a molecular weight of 254.48 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-tert-butylsulfanyl-4,6,7,7-tetramethylocta-2,5-diene is sourced from PubChem (CID 145427753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).