penta-2,4-diene-1-thiol

C5H8S — CID 71441570

IUPACpenta-2,4-diene-1-thiol
SMILESC=CC=CCS
InChIInChI=1S/C5H8S/c1-2-3-4-5-6/h2-4,6H,1,5H2
InChIKeyKDECOTMMYYWXMT-UHFFFAOYSA-N
MW100.19 g/mol
LogP1.66
Rot. Bonds2

About penta-2,4-diene-1-thiol

penta-2,4-diene-1-thiol (PubChem CID 71441570) has the molecular formula C5H8S and a molecular weight of 100.19 g/mol. Its IUPAC name is penta-2,4-diene-1-thiol.

Molecular Properties

Compound Namepenta-2,4-diene-1-thiol
PubChem CID71441570
Molecular FormulaC5H8S
Molecular Weight100.19 g/mol
Exact Mass100.03
IUPAC Namepenta-2,4-diene-1-thiol
SMILESC=CC=CCS
InChIInChI=1S/C5H8S/c1-2-3-4-5-6/h2-4,6H,1,5H2
InChIKeyKDECOTMMYYWXMT-UHFFFAOYSA-N
XLogP1.66
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.19
LogP ≤ 51.66
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 penta-2,4-diene-1-thiol?
The IUPAC name of penta-2,4-diene-1-thiol (CID 71441570) is penta-2,4-diene-1-thiol.
What is the SMILES notation for penta-2,4-diene-1-thiol?
The canonical SMILES for penta-2,4-diene-1-thiol is C=CC=CCS.
What is the InChIKey of penta-2,4-diene-1-thiol?
The InChIKey is KDECOTMMYYWXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8S/c1-2-3-4-5-6/h2-4,6H,1,5H2.
What are the key properties of penta-2,4-diene-1-thiol?
penta-2,4-diene-1-thiol has a molecular weight of 100.19 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for penta-2,4-diene-1-thiol is sourced from PubChem (CID 71441570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).