2-tert-butylpenta-1,4-diene-1-thione

C9H14S — CID 12522283

IUPAC2-tert-butylpenta-1,4-diene-1-thione
SMILESC=CCC(=C=S)C(C)(C)C
InChIInChI=1S/C9H14S/c1-5-6-8(7-10)9(2,3)4/h5H,1,6H2,2-4H3
InChIKeyHEPBAWOUSAMNCO-UHFFFAOYSA-N
MW154.28 g/mol
LogP3.13
Rot. Bonds2

About 2-tert-butylpenta-1,4-diene-1-thione

2-tert-butylpenta-1,4-diene-1-thione (PubChem CID 12522283) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 2-tert-butylpenta-1,4-diene-1-thione.

Molecular Properties

Compound Name2-tert-butylpenta-1,4-diene-1-thione
PubChem CID12522283
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name2-tert-butylpenta-1,4-diene-1-thione
SMILESC=CCC(=C=S)C(C)(C)C
InChIInChI=1S/C9H14S/c1-5-6-8(7-10)9(2,3)4/h5H,1,6H2,2-4H3
InChIKeyHEPBAWOUSAMNCO-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylpenta-1,4-diene-1-thione?
The IUPAC name of 2-tert-butylpenta-1,4-diene-1-thione (CID 12522283) is 2-tert-butylpenta-1,4-diene-1-thione.
What is the SMILES notation for 2-tert-butylpenta-1,4-diene-1-thione?
The canonical SMILES for 2-tert-butylpenta-1,4-diene-1-thione is C=CCC(=C=S)C(C)(C)C.
What is the InChIKey of 2-tert-butylpenta-1,4-diene-1-thione?
The InChIKey is HEPBAWOUSAMNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-5-6-8(7-10)9(2,3)4/h5H,1,6H2,2-4H3.
What are the key properties of 2-tert-butylpenta-1,4-diene-1-thione?
2-tert-butylpenta-1,4-diene-1-thione has a molecular weight of 154.28 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylpenta-1,4-diene-1-thione is sourced from PubChem (CID 12522283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).