1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one

C8H12N2OS — CID 62041072

IUPAC1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one
SMILESCCC(=O)CSc1cnn(C)c1
InChIInChI=1S/C8H12N2OS/c1-3-7(11)6-12-8-4-9-10(2)5-8/h4-5H,3,6H2,1-2H3
InChIKeyRKACKUMVWUCKPL-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.49
Rot. Bonds4

About 1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one

1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one (PubChem CID 62041072) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one
PubChem CID62041072
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one
SMILESCCC(=O)CSc1cnn(C)c1
InChIInChI=1S/C8H12N2OS/c1-3-7(11)6-12-8-4-9-10(2)5-8/h4-5H,3,6H2,1-2H3
InChIKeyRKACKUMVWUCKPL-UHFFFAOYSA-N
XLogP1.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one
CID 107508323
2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid
CID 77101933
4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 61384823
N-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide
CID 61385169
3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 82778475
1-(2,4-dimethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanone
CID 61385062
4-(1-methylpyrazol-4-yl)sulfanylbutanehydrazide
CID 63590297
3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid
CID 80997384
1-methyl-4-prop-2-ynylsulfanylpyrazole
CID 61385032
2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 82238928
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]ethanol
CID 61385152
4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole
CID 65000653

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one?
The IUPAC name of 1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one (CID 62041072) is 1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one is CCC(=O)CSc1cnn(C)c1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one?
The InChIKey is RKACKUMVWUCKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-3-7(11)6-12-8-4-9-10(2)5-8/h4-5H,3,6H2,1-2H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one?
1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one has a molecular weight of 184.26 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one is sourced from PubChem (CID 62041072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).