3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid

C9H14N2O3S — CID 61493699

IUPAC3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid
SMILESCc1nccn1CCS(=O)CCC(=O)O
InChIInChI=1S/C9H14N2O3S/c1-8-10-3-4-11(8)5-7-15(14)6-2-9(12)13/h3-4H,2,5-7H2,1H3,(H,12,13)
InChIKeyFPWHJWMLUJDGOW-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.41
Rot. Bonds6

About 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid

3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid (PubChem CID 61493699) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid
PubChem CID61493699
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid
SMILESCc1nccn1CCS(=O)CCC(=O)O
InChIInChI=1S/C9H14N2O3S/c1-8-10-3-4-11(8)5-7-15(14)6-2-9(12)13/h3-4H,2,5-7H2,1H3,(H,12,13)
InChIKeyFPWHJWMLUJDGOW-UHFFFAOYSA-N
XLogP0.41
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-methylimidazol-1-yl)heptanoic acid
CID 12870527
3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid
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3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid
CID 61493428
4-(2-methylimidazol-1-yl)butan-2-one
CID 43121484
2-(2-methylimidazol-1-yl)acetic acid;zinc
CID 175370537
1-butyl-2-methylimidazole;methyl hydrogen carbonate
CID 175255728
2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
CID 61493400
1-methyl-2-[2-(2-methylimidazol-1-yl)ethyl]imidazole
CID 114531881
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90533655
4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one
CID 131186404
4-(2-methylimidazol-1-yl)pentanoic acid
CID 62214885

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid?
The IUPAC name of 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid (CID 61493699) is 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid?
The canonical SMILES for 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid is Cc1nccn1CCS(=O)CCC(=O)O.
What is the InChIKey of 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid?
The InChIKey is FPWHJWMLUJDGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-8-10-3-4-11(8)5-7-15(14)6-2-9(12)13/h3-4H,2,5-7H2,1H3,(H,12,13).
What are the key properties of 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid?
3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid has a molecular weight of 230.29 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid is sourced from PubChem (CID 61493699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).