2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol

C7H9ClN2S — CID 103073994

IUPAC2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)Cn1cc(Cl)cn1
InChIInChI=1S/C7H9ClN2S/c1-6(5-11)3-10-4-7(8)2-9-10/h2,4,11H,1,3,5H2
InChIKeyIMPBGZGTXYEZSC-UHFFFAOYSA-N
MW188.68 g/mol
LogP2.02
Rot. Bonds3

About 2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol

2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol (PubChem CID 103073994) has the molecular formula C7H9ClN2S and a molecular weight of 188.68 g/mol. Its IUPAC name is 2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol
PubChem CID103073994
Molecular FormulaC7H9ClN2S
Molecular Weight188.68 g/mol
Exact Mass188.02
IUPAC Name2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)Cn1cc(Cl)cn1
InChIInChI=1S/C7H9ClN2S/c1-6(5-11)3-10-4-7(8)2-9-10/h2,4,11H,1,3,5H2
InChIKeyIMPBGZGTXYEZSC-UHFFFAOYSA-N
XLogP2.02
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.68
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloropyrazol-1-yl)butan-2-one
CID 62040600
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2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol
CID 103073978
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CID 7172186
2-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
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CID 130693998
2-(4-chloropyrazol-1-yl)ethylazanium
CID 7019314
2-(4-chloropyrazol-1-yl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]acetamide
CID 19329071
2-(4-chloropyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 54909683
1-(4-chloropyrazol-1-yl)-3-phenylpropan-2-one
CID 14882325
N-(4-acetamidophenyl)-2-(4-chloropyrazol-1-yl)acetamide
CID 19524818
3-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]propanamide
CID 19283459

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol (CID 103073994) is 2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol is C=C(CS)Cn1cc(Cl)cn1.
What is the InChIKey of 2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol?
The InChIKey is IMPBGZGTXYEZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2S/c1-6(5-11)3-10-4-7(8)2-9-10/h2,4,11H,1,3,5H2.
What are the key properties of 2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol?
2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol has a molecular weight of 188.68 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).