(1E,3E)-penta-1,3-diene-1-thiol

C5H8S — CID 15404488

IUPAC(1E,3E)-penta-1,3-diene-1-thiol
SMILESC/C=C/C=C/S
InChIInChI=1S/C5H8S/c1-2-3-4-5-6/h2-6H,1H3/b3-2+,5-4+
InChIKeyVDWRJERMZKBLCT-MQQKCMAXSA-N
MW100.19 g/mol
LogP2.01
Rot. Bonds1

About (1E,3E)-penta-1,3-diene-1-thiol

(1E,3E)-penta-1,3-diene-1-thiol (PubChem CID 15404488) has the molecular formula C5H8S and a molecular weight of 100.19 g/mol. Its IUPAC name is (1E,3E)-penta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1E,3E)-penta-1,3-diene-1-thiol
PubChem CID15404488
Molecular FormulaC5H8S
Molecular Weight100.19 g/mol
Exact Mass100.03
IUPAC Name(1E,3E)-penta-1,3-diene-1-thiol
SMILESC/C=C/C=C/S
InChIInChI=1S/C5H8S/c1-2-3-4-5-6/h2-6H,1H3/b3-2+,5-4+
InChIKeyVDWRJERMZKBLCT-MQQKCMAXSA-N
XLogP2.01
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.19
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-penta-1,3-diene-1-thiol?
The IUPAC name of (1E,3E)-penta-1,3-diene-1-thiol (CID 15404488) is (1E,3E)-penta-1,3-diene-1-thiol.
What is the SMILES notation for (1E,3E)-penta-1,3-diene-1-thiol?
The canonical SMILES for (1E,3E)-penta-1,3-diene-1-thiol is C/C=C/C=C/S.
What is the InChIKey of (1E,3E)-penta-1,3-diene-1-thiol?
The InChIKey is VDWRJERMZKBLCT-MQQKCMAXSA-N. The full InChI is InChI=1S/C5H8S/c1-2-3-4-5-6/h2-6H,1H3/b3-2+,5-4+.
What are the key properties of (1E,3E)-penta-1,3-diene-1-thiol?
(1E,3E)-penta-1,3-diene-1-thiol has a molecular weight of 100.19 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-penta-1,3-diene-1-thiol is sourced from PubChem (CID 15404488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).