5-tert-butylsulfanylpenta-1,3-diene

C9H16S — CID 86179629

IUPAC5-tert-butylsulfanylpenta-1,3-diene
SMILESC=CC=CCSC(C)(C)C
InChIInChI=1S/C9H16S/c1-5-6-7-8-10-9(2,3)4/h5-7H,1,8H2,2-4H3
InChIKeySCYICWMDUCABOA-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.26
Rot. Bonds3

About 5-tert-butylsulfanylpenta-1,3-diene

5-tert-butylsulfanylpenta-1,3-diene (PubChem CID 86179629) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 5-tert-butylsulfanylpenta-1,3-diene.

Molecular Properties

Compound Name5-tert-butylsulfanylpenta-1,3-diene
PubChem CID86179629
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name5-tert-butylsulfanylpenta-1,3-diene
SMILESC=CC=CCSC(C)(C)C
InChIInChI=1S/C9H16S/c1-5-6-7-8-10-9(2,3)4/h5-7H,1,8H2,2-4H3
InChIKeySCYICWMDUCABOA-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.26
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 5-tert-butylsulfanylpenta-1,3-diene?
The IUPAC name of 5-tert-butylsulfanylpenta-1,3-diene (CID 86179629) is 5-tert-butylsulfanylpenta-1,3-diene.
What is the SMILES notation for 5-tert-butylsulfanylpenta-1,3-diene?
The canonical SMILES for 5-tert-butylsulfanylpenta-1,3-diene is C=CC=CCSC(C)(C)C.
What is the InChIKey of 5-tert-butylsulfanylpenta-1,3-diene?
The InChIKey is SCYICWMDUCABOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-5-6-7-8-10-9(2,3)4/h5-7H,1,8H2,2-4H3.
What are the key properties of 5-tert-butylsulfanylpenta-1,3-diene?
5-tert-butylsulfanylpenta-1,3-diene has a molecular weight of 156.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfanylpenta-1,3-diene is sourced from PubChem (CID 86179629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).