2-(1-phenylpyrazol-4-yl)ethanethiol

C11H12N2S — CID 134448199

IUPAC2-(1-phenylpyrazol-4-yl)ethanethiol
SMILESSCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C11H12N2S/c14-7-6-10-8-12-13(9-10)11-4-2-1-3-5-11/h1-5,8-9,14H,6-7H2
InChIKeyVYMMLAFUDCVPFC-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.34
Rot. Bonds3

About 2-(1-phenylpyrazol-4-yl)ethanethiol

2-(1-phenylpyrazol-4-yl)ethanethiol (PubChem CID 134448199) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 2-(1-phenylpyrazol-4-yl)ethanethiol.

Molecular Properties

Compound Name2-(1-phenylpyrazol-4-yl)ethanethiol
PubChem CID134448199
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name2-(1-phenylpyrazol-4-yl)ethanethiol
SMILESSCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C11H12N2S/c14-7-6-10-8-12-13(9-10)11-4-2-1-3-5-11/h1-5,8-9,14H,6-7H2
InChIKeyVYMMLAFUDCVPFC-UHFFFAOYSA-N
XLogP2.34
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-phenylpyrazol-4-yl)ethanethiol with MolForge

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

Launch Full Analysis

Related Compounds

4-(2-chloroethyl)-1-phenylpyrazole
CID 64867718
1-phenyl-4-propylpyrazole
CID 12902534
2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]propan-1-amine
CID 60760084
2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 16787671
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
(E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid
CID 15147447
N',N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 16773449
2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
2-(1-phenylpyrazol-4-yl)ethanimidamide
CID 83880704
2-[(1-phenylpyrazol-4-yl)methoxy]phenol
CID 43332182
2-[(1-phenylpyrazol-4-yl)methyl]pyrazol-3-amine
CID 16790422

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpyrazol-4-yl)ethanethiol?
The IUPAC name of 2-(1-phenylpyrazol-4-yl)ethanethiol (CID 134448199) is 2-(1-phenylpyrazol-4-yl)ethanethiol.
What is the SMILES notation for 2-(1-phenylpyrazol-4-yl)ethanethiol?
The canonical SMILES for 2-(1-phenylpyrazol-4-yl)ethanethiol is SCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-(1-phenylpyrazol-4-yl)ethanethiol?
The InChIKey is VYMMLAFUDCVPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c14-7-6-10-8-12-13(9-10)11-4-2-1-3-5-11/h1-5,8-9,14H,6-7H2.
What are the key properties of 2-(1-phenylpyrazol-4-yl)ethanethiol?
2-(1-phenylpyrazol-4-yl)ethanethiol has a molecular weight of 204.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpyrazol-4-yl)ethanethiol is sourced from PubChem (CID 134448199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).