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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Related Compounds

ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate
CID 155822437
2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid
CID 64705302
1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one
CID 62041072
2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid
CID 106807455
2-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 78969503
4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 63100011
4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 61384823
2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 79804393
3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid
CID 80997384
2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid
CID 77101933
2-hydroxy-2-(1-methylpyrazol-4-yl)propanoic acid
CID 82412575
2-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 79792160

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).