2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid

C9H14N2O2S — CID 82238928

IUPAC2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
SMILESCCC(C)(Sc1cnn(C)c1)C(=O)O
InChIInChI=1S/C9H14N2O2S/c1-4-9(2,8(12)13)14-7-5-10-11(3)6-7/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyBGKJWXDNAJNNSP-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.77
Rot. Bonds4

About 2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid

2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid (PubChem CID 82238928) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
PubChem CID82238928
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
SMILESCCC(C)(Sc1cnn(C)c1)C(=O)O
InChIInChI=1S/C9H14N2O2S/c1-4-9(2,8(12)13)14-7-5-10-11(3)6-7/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyBGKJWXDNAJNNSP-UHFFFAOYSA-N
XLogP1.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
The IUPAC name of 2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid (CID 82238928) is 2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid is CCC(C)(Sc1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
The InChIKey is BGKJWXDNAJNNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-4-9(2,8(12)13)14-7-5-10-11(3)6-7/h5-6H,4H2,1-3H3,(H,12,13).
What are the key properties of 2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid has a molecular weight of 214.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid is sourced from PubChem (CID 82238928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).