methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate

C11H18N2O3S — CID 103013336

IUPACmethyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)CCc1ccnn1C
InChIInChI=1S/C11H18N2O3S/c1-9(8-11(14)16-3)17(15)7-5-10-4-6-12-13(10)2/h4,6,9H,5,7-8H2,1-3H3
InChIKeyVDDSUYKSZMGIPC-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.66
Rot. Bonds6

About methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate

methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate (PubChem CID 103013336) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate
PubChem CID103013336
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Namemethyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)CCc1ccnn1C
InChIInChI=1S/C11H18N2O3S/c1-9(8-11(14)16-3)17(15)7-5-10-4-6-12-13(10)2/h4,6,9H,5,7-8H2,1-3H3
InChIKeyVDDSUYKSZMGIPC-UHFFFAOYSA-N
XLogP0.66
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate
CID 66115762
1-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]propan-2-amine
CID 103020461
2-methyl-4-(2-methylpyrazol-3-yl)butanoic acid
CID 103005024
(2R)-2-[2-(2-methylpyrazol-3-yl)ethoxy]propanoic acid
CID 102999451
methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate
CID 66115994
methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate
CID 103005690
2-[2-(2-methylpyrazol-3-yl)ethylamino]-N-propan-2-ylacetamide
CID 103000916
1-[2-(2-methylpyrazol-3-yl)ethyl]-3-propan-2-ylurea
CID 104693386
4-methoxy-1-(2-methylpyrazol-3-yl)pentan-3-ol
CID 103008347
1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one
CID 103024265
N-[2-(2-methylpyrazol-3-yl)ethyl]-1-methylsulfinylpropan-2-amine
CID 103002139
3-chloro-2-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]propanamide
CID 103005493

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate?
The IUPAC name of methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate (CID 103013336) is methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate.
What is the SMILES notation for methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate?
The canonical SMILES for methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate is COC(=O)CC(C)S(=O)CCc1ccnn1C.
What is the InChIKey of methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate?
The InChIKey is VDDSUYKSZMGIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-9(8-11(14)16-3)17(15)7-5-10-4-6-12-13(10)2/h4,6,9H,5,7-8H2,1-3H3.
What are the key properties of methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate?
methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate has a molecular weight of 258.34 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate is sourced from PubChem (CID 103013336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).