3-chloroprop-2-ene-1-thiol

C3H5ClS — CID 54279009

IUPAC3-chloroprop-2-ene-1-thiol
SMILESSCC=CCl
InChIInChI=1S/C3H5ClS/c4-2-1-3-5/h1-2,5H,3H2
InChIKeyRPLQSFIORDJVEL-UHFFFAOYSA-N
MW108.59 g/mol
LogP1.67
Rot. Bonds1

About 3-chloroprop-2-ene-1-thiol

3-chloroprop-2-ene-1-thiol (PubChem CID 54279009) has the molecular formula C3H5ClS and a molecular weight of 108.59 g/mol. Its IUPAC name is 3-chloroprop-2-ene-1-thiol.

Molecular Properties

Compound Name3-chloroprop-2-ene-1-thiol
PubChem CID54279009
Molecular FormulaC3H5ClS
Molecular Weight108.59 g/mol
Exact Mass107.98
IUPAC Name3-chloroprop-2-ene-1-thiol
SMILESSCC=CCl
InChIInChI=1S/C3H5ClS/c4-2-1-3-5/h1-2,5H,3H2
InChIKeyRPLQSFIORDJVEL-UHFFFAOYSA-N
XLogP1.67
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.59
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloroprop-2-ene-1-thiol?
The IUPAC name of 3-chloroprop-2-ene-1-thiol (CID 54279009) is 3-chloroprop-2-ene-1-thiol.
What is the SMILES notation for 3-chloroprop-2-ene-1-thiol?
The canonical SMILES for 3-chloroprop-2-ene-1-thiol is SCC=CCl.
What is the InChIKey of 3-chloroprop-2-ene-1-thiol?
The InChIKey is RPLQSFIORDJVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClS/c4-2-1-3-5/h1-2,5H,3H2.
What are the key properties of 3-chloroprop-2-ene-1-thiol?
3-chloroprop-2-ene-1-thiol has a molecular weight of 108.59 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroprop-2-ene-1-thiol is sourced from PubChem (CID 54279009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).