3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid

C11H18N2O2S — CID 105354085

IUPAC3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid
SMILESCc1nccn1CCSC(C(=O)O)C(C)C
InChIInChI=1S/C11H18N2O2S/c1-8(2)10(11(14)15)16-7-6-13-5-4-12-9(13)3/h4-5,8,10H,6-7H2,1-3H3,(H,14,15)
InChIKeyRIVVDTRXKGAENX-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.03
Rot. Bonds6

About 3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid

3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid (PubChem CID 105354085) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid
PubChem CID105354085
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid
SMILESCc1nccn1CCSC(C(=O)O)C(C)C
InChIInChI=1S/C11H18N2O2S/c1-8(2)10(11(14)15)16-7-6-13-5-4-12-9(13)3/h4-5,8,10H,6-7H2,1-3H3,(H,14,15)
InChIKeyRIVVDTRXKGAENX-UHFFFAOYSA-N
XLogP2.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-Methyl-1H-imidazol-2-ylthio)pentanoic acid
CID 12381196
3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid
CID 16791468
Propionic acid, 2-methyl-2-(1-methylimidazol-2-ylthio)-
CID 3062573
3-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
CID 43088415
2-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
CID 43088423
2-Amino-4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid
CID 60929991
4,4,4-Trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutanoic acid
CID 63098572
Methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoate
CID 64263657
Methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methylpropanoate
CID 64264480
3-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methylpropanoic acid
CID 64915093
2-[1-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443867
3-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]butanoic acid
CID 66136912

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid (CID 105354085) is 3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid is Cc1nccn1CCSC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid?
The InChIKey is RIVVDTRXKGAENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-8(2)10(11(14)15)16-7-6-13-5-4-12-9(13)3/h4-5,8,10H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid?
3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid has a molecular weight of 242.34 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 105354085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).