1-chlorobut-3-ene-1-thiol

C4H7ClS — CID 88652205

IUPAC1-chlorobut-3-ene-1-thiol
SMILESC=CCC(S)Cl
InChIInChI=1S/C4H7ClS/c1-2-3-4(5)6/h2,4,6H,1,3H2
InChIKeyBGRRRAFVSLHFIK-UHFFFAOYSA-N
MW122.62 g/mol
LogP2.06
Rot. Bonds2

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

1-chlorobut-3-ene-1-thiol (PubChem CID 88652205) has the molecular formula C4H7ClS and a molecular weight of 122.62 g/mol. Its IUPAC name is 1-chlorobut-3-ene-1-thiol.

Molecular Properties

Compound Name1-chlorobut-3-ene-1-thiol
PubChem CID88652205
Molecular FormulaC4H7ClS
Molecular Weight122.62 g/mol
Exact Mass122.00
IUPAC Name1-chlorobut-3-ene-1-thiol
SMILESC=CCC(S)Cl
InChIInChI=1S/C4H7ClS/c1-2-3-4(5)6/h2,4,6H,1,3H2
InChIKeyBGRRRAFVSLHFIK-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-chlorobut-3-ene-1-thiol?
The IUPAC name of 1-chlorobut-3-ene-1-thiol (CID 88652205) is 1-chlorobut-3-ene-1-thiol.
What is the SMILES notation for 1-chlorobut-3-ene-1-thiol?
The canonical SMILES for 1-chlorobut-3-ene-1-thiol is C=CCC(S)Cl.
What is the InChIKey of 1-chlorobut-3-ene-1-thiol?
The InChIKey is BGRRRAFVSLHFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClS/c1-2-3-4(5)6/h2,4,6H,1,3H2.
What are the key properties of 1-chlorobut-3-ene-1-thiol?
1-chlorobut-3-ene-1-thiol has a molecular weight of 122.62 g/mol, XLogP of 2.06, 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-1-thiol is sourced from PubChem (CID 88652205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).