1-chlorobut-3-ene-2-thiol

C4H7ClS — CID 88717539

IUPAC1-chlorobut-3-ene-2-thiol
SMILESC=CC(S)CCl
InChIInChI=1S/C4H7ClS/c1-2-4(6)3-5/h2,4,6H,1,3H2
InChIKeyXKQRZSKAWWYULV-UHFFFAOYSA-N
MW122.62 g/mol
LogP1.71
Rot. Bonds2

About 1-chlorobut-3-ene-2-thiol

1-chlorobut-3-ene-2-thiol (PubChem CID 88717539) has the molecular formula C4H7ClS and a molecular weight of 122.62 g/mol. Its IUPAC name is 1-chlorobut-3-ene-2-thiol.

Molecular Properties

Compound Name1-chlorobut-3-ene-2-thiol
PubChem CID88717539
Molecular FormulaC4H7ClS
Molecular Weight122.62 g/mol
Exact Mass122.00
IUPAC Name1-chlorobut-3-ene-2-thiol
SMILESC=CC(S)CCl
InChIInChI=1S/C4H7ClS/c1-2-4(6)3-5/h2,4,6H,1,3H2
InChIKeyXKQRZSKAWWYULV-UHFFFAOYSA-N
XLogP1.71
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.62
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chlorobut-3-ene-2-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chlorobut-3-ene-2-thiol?
The IUPAC name of 1-chlorobut-3-ene-2-thiol (CID 88717539) is 1-chlorobut-3-ene-2-thiol.
What is the SMILES notation for 1-chlorobut-3-ene-2-thiol?
The canonical SMILES for 1-chlorobut-3-ene-2-thiol is C=CC(S)CCl.
What is the InChIKey of 1-chlorobut-3-ene-2-thiol?
The InChIKey is XKQRZSKAWWYULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClS/c1-2-4(6)3-5/h2,4,6H,1,3H2.
What are the key properties of 1-chlorobut-3-ene-2-thiol?
1-chlorobut-3-ene-2-thiol has a molecular weight of 122.62 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobut-3-ene-2-thiol is sourced from PubChem (CID 88717539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).