but-2-ene-1-thiol

C4H8S — CID 22238

IUPACbut-2-ene-1-thiol
SMILESCC=CCS
InChIInChI=1S/C4H8S/c1-2-3-4-5/h2-3,5H,4H2,1H3
InChIKeyPSKWBKFCLVNPMT-UHFFFAOYSA-N
MW88.17 g/mol
LogP1.49
Rot. Bonds1

About but-2-ene-1-thiol

but-2-ene-1-thiol (PubChem CID 22238) has the molecular formula C4H8S and a molecular weight of 88.17 g/mol. Its IUPAC name is but-2-ene-1-thiol.

Molecular Properties

Compound Namebut-2-ene-1-thiol
PubChem CID22238
Molecular FormulaC4H8S
Molecular Weight88.17 g/mol
Exact Mass88.03
IUPAC Namebut-2-ene-1-thiol
SMILESCC=CCS
InChIInChI=1S/C4H8S/c1-2-3-4-5/h2-3,5H,4H2,1H3
InChIKeyPSKWBKFCLVNPMT-UHFFFAOYSA-N
XLogP1.49
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.17
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-ene-1-thiol?
The IUPAC name of but-2-ene-1-thiol (CID 22238) is but-2-ene-1-thiol.
What is the SMILES notation for but-2-ene-1-thiol?
The canonical SMILES for but-2-ene-1-thiol is CC=CCS.
What is the InChIKey of but-2-ene-1-thiol?
The InChIKey is PSKWBKFCLVNPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S/c1-2-3-4-5/h2-3,5H,4H2,1H3.
What are the key properties of but-2-ene-1-thiol?
but-2-ene-1-thiol has a molecular weight of 88.17 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ene-1-thiol is sourced from PubChem (CID 22238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).