but-1-ene-1-thione

C4H6S — CID 14644479

IUPACbut-1-ene-1-thione
SMILESCCC=C=S
InChIInChI=1S/C4H6S/c1-2-3-4-5/h3H,2H2,1H3
InChIKeySHMOPLBPVHLJIC-UHFFFAOYSA-N
MW86.16 g/mol
LogP1.55
Rot. Bonds1

About but-1-ene-1-thione

but-1-ene-1-thione (PubChem CID 14644479) has the molecular formula C4H6S and a molecular weight of 86.16 g/mol. Its IUPAC name is but-1-ene-1-thione.

Molecular Properties

Compound Namebut-1-ene-1-thione
PubChem CID14644479
Molecular FormulaC4H6S
Molecular Weight86.16 g/mol
Exact Mass86.02
IUPAC Namebut-1-ene-1-thione
SMILESCCC=C=S
InChIInChI=1S/C4H6S/c1-2-3-4-5/h3H,2H2,1H3
InChIKeySHMOPLBPVHLJIC-UHFFFAOYSA-N
XLogP1.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.16
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-ene-1-thione?
The IUPAC name of but-1-ene-1-thione (CID 14644479) is but-1-ene-1-thione.
What is the SMILES notation for but-1-ene-1-thione?
The canonical SMILES for but-1-ene-1-thione is CCC=C=S.
What is the InChIKey of but-1-ene-1-thione?
The InChIKey is SHMOPLBPVHLJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6S/c1-2-3-4-5/h3H,2H2,1H3.
What are the key properties of but-1-ene-1-thione?
but-1-ene-1-thione has a molecular weight of 86.16 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene-1-thione is sourced from PubChem (CID 14644479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).