2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid

C12H16N4OS — CID 101366355

IUPAC2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid
SMILESCc1cc(C)n(C(C(=O)S)n2nc(C)cc2C)n1
InChIInChI=1S/C12H16N4OS/c1-7-5-9(3)15(13-7)11(12(17)18)16-10(4)6-8(2)14-16/h5-6,11H,1-4H3,(H,17,18)
InChIKeyBEYNVEZPIOCKNI-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.82
Rot. Bonds3

About 2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid

2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid (PubChem CID 101366355) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid.

Molecular Properties

Compound Name2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid
PubChem CID101366355
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid
SMILESCc1cc(C)n(C(C(=O)S)n2nc(C)cc2C)n1
InChIInChI=1S/C12H16N4OS/c1-7-5-9(3)15(13-7)11(12(17)18)16-10(4)6-8(2)14-16/h5-6,11H,1-4H3,(H,17,18)
InChIKeyBEYNVEZPIOCKNI-UHFFFAOYSA-N
XLogP1.82
TPSA52.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 130652830
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CID 131134395
2,2-bis(3,5-dimethylpyrazol-1-yl)acetic acid;dichlororuthenium;triphenylphosphanium
CID 6394205
1-(1-bromoethyl)-3,5-dimethylpyrazole
CID 86146803
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CID 12029595
2-(3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)propanamide
CID 47986094
tetrakis(1-[bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(iron(2+));tetratetrafluoroborate
CID 139136664
2-(3,5-dimethylpyrazol-1-yl)-N-phenylpropanamide
CID 47406603
5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid
CID 79084519
2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-piperidin-1-ylbutanoate
CID 4520468
3,5-dimethyl-1-(2-methylpentan-3-yl)pyrazole
CID 91218954

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid?
The IUPAC name of 2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid (CID 101366355) is 2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid.
What is the SMILES notation for 2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid?
The canonical SMILES for 2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid is Cc1cc(C)n(C(C(=O)S)n2nc(C)cc2C)n1.
What is the InChIKey of 2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid?
The InChIKey is BEYNVEZPIOCKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-7-5-9(3)15(13-7)11(12(17)18)16-10(4)6-8(2)14-16/h5-6,11H,1-4H3,(H,17,18).
What are the key properties of 2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid?
2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid has a molecular weight of 264.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioic S-acid is sourced from PubChem (CID 101366355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).